atom # 1 mmtype 59 charge: -0.183 atom # 2 mmtype 31 charge: 0.796 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 12 charge: -0.183 atom # 5 mmtype 12 charge: -0.183 atom # 6 mmtype 59 charge: -0.183 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 5 charge: 0.038 atom # 12 mmtype 5 charge: 0.000 atom # 13 mmtype 5 charge: 0.000 atom # 14 mmtype 5 charge: 0.000 atom # 15 mmtype 5 charge: 0.000 atom # 16 mmtype 5 charge: 0.000 atom # 17 mmtype 5 charge: 0.000 atom # 18 mmtype 5 charge: 0.000 atom # 19 mmtype 5 charge: 0.000 atom # 20 mmtype 5 charge: 0.000 MMX Energy -5.87 STR 0.41 BND 3.89 S-B -0.13 TOR -7.91 VDW -0.40 DIP/CHRG -1.73 Dipole Moment 1.15 Heat of Formation -179.436 kcal/mole; Strain Energy 3.585 start CAT - 0 Np 0 * * * * * Energy is minimized within 0.0030 kcal * * * * * * * * * * MM2 energy is -5.8661 kcal/mol * * * * * Accumulated movement is 0.0001 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. 3 C-C SP3-SP3 -0.004 -0.012 -49.200 9 C-H ALIPHATIC -3.205 -28.845 116.100 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 1 NEO (ALKANE) -0.707 -0.707 3 C(SP3)-METHYL -1.510 -4.530 ---------------- --------------- be = -37.129 s = 66.400 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -40.595 Strain Energy (energy+environment corrs.)= -8.086 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy -5.87 STR 0.41 BND 3.89 S-B -0.13 TOR -7.91 VDW -0.40 DIP/CHRG -1.73 Dipole Moment 1.15 Incomplete heat of formation -40.595 kcal/mole end CAT - 0 Np generalized constants for angle 1 2 4 17 (type 59 31 35 20) are used 0.000 0.000 0.000 atom # 1 mmtype 59 charge: -0.183 atom # 2 mmtype 31 charge: 0.756 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 12 charge: -0.183 atom # 6 mmtype 59 charge: -0.183 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.107 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.000 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 5 charge: 0.038 atom # 17 mmtype 20 charge: -0.100 atom # 18 mmtype 20 charge: -0.100 atom # 19 mmtype 5 charge: 0.000 atom # 20 mmtype 5 charge: 0.000 atom # 21 mmtype 5 charge: 0.000 atom # 22 mmtype 5 charge: 0.000 atom # 23 mmtype 5 charge: 0.000 atom # 24 mmtype 5 charge: 0.000 atom # 25 mmtype 5 charge: 0.000 atom # 26 mmtype 5 charge: 0.000 atom # 27 mmtype 5 charge: 0.000 atom # 28 mmtype 5 charge: 0.000 atom # 29 mmtype 5 charge: 0.000 atom # 30 mmtype 5 charge: 0.000 atom # 31 mmtype 5 charge: 0.000 atom # 32 mmtype 5 charge: 0.000 atom # 33 mmtype 5 charge: 0.000 atom # 34 mmtype 5 charge: 0.000 atom # 35 mmtype 5 charge: 0.000 atom # 36 mmtype 5 charge: 0.000 atom # 37 mmtype 5 charge: 0.000 atom # 38 mmtype 5 charge: 0.000 MMX Energy -1.02 STR 1.05 BND 4.75 S-B -0.15 TOR -9.73 VDW -0.25 DIP/CHRG 3.31 Dipole Moment 1.24 Heat of Formation -40.595 kcal/mole; Strain Energy -8.086 start CAT - 1E Np 0 * * * * * Energy is minimized within 0.0057 kcal * * * * * * * * * * MM2 energy is -1.0196 kcal/mol * * * * * Accumulated movement is 0.0007 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. * * * * * error - bond 11- 4 does not have programmed enthalpy increments. 7 C-C SP3-SP3 -0.004 -0.028 -114.800 20 C-H ALIPHATIC -3.205 -64.100 258.000 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 2 NEO (ALKANE) -0.707 -1.414 6 C(SP3)-METHYL -1.510 -9.060 ---------------- --------------- be = -77.637 s = 142.700 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -76.257 Strain Energy (energy+environment corrs.)= -6.120 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy -1.02 STR 1.05 BND 4.75 S-B -0.15 TOR -9.73 VDW -0.25 DIP/CHRG 3.31 Dipole Moment 1.24 Incomplete heat of formation -76.257 kcal/mole end CAT - 1E Np generalized constants for angle 1 2 6 17 (type 59 31 58 20) are used 0.000 0.000 0.000 atom # 1 mmtype 59 charge: -0.183 atom # 2 mmtype 31 charge: 0.756 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 12 charge: -0.183 atom # 5 mmtype 12 charge: -0.183 atom # 6 mmtype 58 charge: -0.050 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.107 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.000 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 5 charge: 0.038 atom # 17 mmtype 20 charge: -0.100 atom # 18 mmtype 20 charge: -0.100 atom # 19 mmtype 5 charge: 0.000 atom # 20 mmtype 5 charge: 0.000 atom # 21 mmtype 5 charge: 0.000 atom # 22 mmtype 5 charge: 0.000 atom # 23 mmtype 5 charge: 0.000 atom # 24 mmtype 5 charge: 0.000 atom # 25 mmtype 5 charge: 0.000 atom # 26 mmtype 5 charge: 0.000 atom # 27 mmtype 5 charge: 0.000 atom # 28 mmtype 5 charge: 0.000 atom # 29 mmtype 5 charge: 0.000 atom # 30 mmtype 5 charge: 0.000 atom # 31 mmtype 5 charge: 0.000 atom # 32 mmtype 5 charge: 0.000 atom # 33 mmtype 5 charge: 0.000 atom # 34 mmtype 5 charge: 0.000 atom # 35 mmtype 5 charge: 0.000 atom # 36 mmtype 5 charge: 0.000 atom # 37 mmtype 5 charge: 0.000 atom # 38 mmtype 5 charge: 0.000 MMX Energy 3.08 STR 1.10 BND 5.35 S-B -0.30 TOR -5.40 VDW -0.98 DIP/CHRG 3.31 Dipole Moment 1.32 Heat of Formation -76.257 kcal/mole; Strain Energy -6.120 start CAT - 1A Np 0 * * * * * Energy is minimized within 0.0057 kcal * * * * * * * * * * MM2 energy is 3.0743 kcal/mol * * * * * Accumulated movement is 0.0012 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. * * * * * error - bond 11- 6 does not have programmed enthalpy increments. 7 C-C SP3-SP3 -0.004 -0.028 -114.800 20 C-H ALIPHATIC -3.205 -64.100 258.000 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 2 NEO (ALKANE) -0.707 -1.414 6 C(SP3)-METHYL -1.510 -9.060 ---------------- --------------- be = -77.637 s = 142.700 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -72.163 Strain Energy (energy+environment corrs.)= -2.026 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 3.07 STR 1.10 BND 5.35 S-B -0.30 TOR -5.40 VDW -0.97 DIP/CHRG 3.30 Dipole Moment 1.32 Incomplete heat of formation -72.163 kcal/mole end CAT - 1A Np generalized constants for angle 1 2 4 22 (type 59 31 35 20) are used 0.000 0.000 0.000 atom # 1 mmtype 59 charge: -0.183 atom # 2 mmtype 31 charge: 0.715 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 35 charge: -0.050 atom # 6 mmtype 59 charge: -0.183 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.107 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.000 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 1 charge: 0.107 atom # 17 mmtype 1 charge: 0.000 atom # 18 mmtype 1 charge: 0.000 atom # 19 mmtype 1 charge: 0.000 atom # 20 mmtype 1 charge: 0.000 atom # 21 mmtype 5 charge: 0.038 atom # 22 mmtype 20 charge: -0.100 atom # 23 mmtype 20 charge: -0.100 atom # 24 mmtype 20 charge: -0.100 atom # 25 mmtype 20 charge: -0.100 atom # 26 mmtype 5 charge: 0.000 atom # 27 mmtype 5 charge: 0.000 atom # 28 mmtype 5 charge: 0.000 atom # 29 mmtype 5 charge: 0.000 atom # 30 mmtype 5 charge: 0.000 atom # 31 mmtype 5 charge: 0.000 atom # 32 mmtype 5 charge: 0.000 atom # 33 mmtype 5 charge: 0.000 atom # 34 mmtype 5 charge: 0.000 atom # 35 mmtype 5 charge: 0.000 atom # 36 mmtype 5 charge: 0.000 atom # 37 mmtype 5 charge: 0.000 atom # 38 mmtype 5 charge: 0.000 atom # 39 mmtype 5 charge: 0.000 atom # 40 mmtype 5 charge: 0.000 atom # 41 mmtype 5 charge: 0.000 atom # 42 mmtype 5 charge: 0.000 atom # 43 mmtype 5 charge: 0.000 atom # 44 mmtype 5 charge: 0.000 atom # 45 mmtype 5 charge: 0.000 atom # 46 mmtype 5 charge: 0.000 atom # 47 mmtype 5 charge: 0.000 atom # 48 mmtype 5 charge: 0.000 atom # 49 mmtype 5 charge: 0.000 atom # 50 mmtype 5 charge: 0.000 atom # 51 mmtype 5 charge: 0.000 atom # 52 mmtype 5 charge: 0.000 atom # 53 mmtype 5 charge: 0.000 atom # 54 mmtype 5 charge: 0.000 atom # 55 mmtype 5 charge: 0.000 atom # 56 mmtype 5 charge: 0.000 MMX Energy 5.82 STR 1.83 BND 6.69 S-B -0.24 TOR -11.39 VDW 1.03 DIP/CHRG 7.89 Dipole Moment 1.40 Heat of Formation -72.163 kcal/mole; Strain Energy -2.026 start CAT - 2EE Np 0 * * * * * Energy is minimized within 0.0084 kcal * * * * * * * * * * MM2 energy is 5.8176 kcal/mol * * * * * Accumulated movement is 0.0008 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. * * * * * error - bond 11- 4 does not have programmed enthalpy increments. * * * * * error - bond 16- 5 does not have programmed enthalpy increments. 11 C-C SP3-SP3 -0.004 -0.044 -180.400 31 C-H ALIPHATIC -3.205 -99.355 399.900 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 3 NEO (ALKANE) -0.707 -2.121 9 C(SP3)-METHYL -1.510 -13.590 ---------------- --------------- be = -118.145 s = 219.000 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -109.927 Strain Energy (energy+environment corrs.)= -2.162 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 5.82 STR 1.83 BND 6.69 S-B -0.24 TOR -11.38 VDW 1.03 DIP/CHRG 7.89 Dipole Moment 1.40 Incomplete heat of formation -109.927 kcal/mole end CAT - 2EE Np generalized constants for angle 1 2 5 22 (type 59 31 35 20) are used 0.000 0.000 0.000 generalized constants for angle 1 2 6 24 (type 59 31 58 20) are used 0.000 0.000 0.000 atom # 1 mmtype 59 charge: -0.183 atom # 2 mmtype 31 charge: 0.715 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 12 charge: -0.183 atom # 5 mmtype 35 charge: -0.050 atom # 6 mmtype 58 charge: -0.050 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.107 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.000 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 1 charge: 0.107 atom # 17 mmtype 1 charge: 0.000 atom # 18 mmtype 1 charge: 0.000 atom # 19 mmtype 1 charge: 0.000 atom # 20 mmtype 1 charge: 0.000 atom # 21 mmtype 5 charge: 0.038 atom # 22 mmtype 20 charge: -0.100 atom # 23 mmtype 20 charge: -0.100 atom # 24 mmtype 20 charge: -0.100 atom # 25 mmtype 20 charge: -0.100 atom # 26 mmtype 5 charge: 0.000 atom # 27 mmtype 5 charge: 0.000 atom # 28 mmtype 5 charge: 0.000 atom # 29 mmtype 5 charge: 0.000 atom # 30 mmtype 5 charge: 0.000 atom # 31 mmtype 5 charge: 0.000 atom # 32 mmtype 5 charge: 0.000 atom # 33 mmtype 5 charge: 0.000 atom # 34 mmtype 5 charge: 0.000 atom # 35 mmtype 5 charge: 0.000 atom # 36 mmtype 5 charge: 0.000 atom # 37 mmtype 5 charge: 0.000 atom # 38 mmtype 5 charge: 0.000 atom # 39 mmtype 5 charge: 0.000 atom # 40 mmtype 5 charge: 0.000 atom # 41 mmtype 5 charge: 0.000 atom # 42 mmtype 5 charge: 0.000 atom # 43 mmtype 5 charge: 0.000 atom # 44 mmtype 5 charge: 0.000 atom # 45 mmtype 5 charge: 0.000 atom # 46 mmtype 5 charge: 0.000 atom # 47 mmtype 5 charge: 0.000 atom # 48 mmtype 5 charge: 0.000 atom # 49 mmtype 5 charge: 0.000 atom # 50 mmtype 5 charge: 0.000 atom # 51 mmtype 5 charge: 0.000 atom # 52 mmtype 5 charge: 0.000 atom # 53 mmtype 5 charge: 0.000 atom # 54 mmtype 5 charge: 0.000 atom # 55 mmtype 5 charge: 0.000 atom # 56 mmtype 5 charge: 0.000 MMX Energy 7.46 STR 1.68 BND 6.86 S-B -0.25 TOR -6.91 VDW -1.36 DIP/CHRG 7.44 Dipole Moment 1.98 Heat of Formation -109.927 kcal/mole; Strain Energy -2.162 start CAT - 2AE Np 0 * * * * * Energy is minimized within 0.0084 kcal * * * * * * * * * * MM2 energy is 7.4531 kcal/mol * * * * * Accumulated movement is 0.0009 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. * * * * * error - bond 11- 5 does not have programmed enthalpy increments. * * * * * error - bond 16- 6 does not have programmed enthalpy increments. 11 C-C SP3-SP3 -0.004 -0.044 -180.400 31 C-H ALIPHATIC -3.205 -99.355 399.900 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 3 NEO (ALKANE) -0.707 -2.121 9 C(SP3)-METHYL -1.510 -13.590 ---------------- --------------- be = -118.145 s = 219.000 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -108.292 Strain Energy (energy+environment corrs.)= -0.527 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 7.45 STR 1.68 BND 6.86 S-B -0.25 TOR -6.91 VDW -1.36 DIP/CHRG 7.44 Dipole Moment 1.98 Incomplete heat of formation -108.292 kcal/mole end CAT - 2AE Np generalized constants for angle 1 2 6 24 (type 58 31 58 20) are used 0.000 0.000 0.000 atom # 1 mmtype 58 charge: -0.050 atom # 2 mmtype 31 charge: 0.715 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 12 charge: -0.183 atom # 5 mmtype 12 charge: -0.183 atom # 6 mmtype 58 charge: -0.050 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.107 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.000 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 1 charge: 0.107 atom # 17 mmtype 1 charge: 0.000 atom # 18 mmtype 1 charge: 0.000 atom # 19 mmtype 1 charge: 0.000 atom # 20 mmtype 1 charge: 0.000 atom # 21 mmtype 20 charge: -0.100 atom # 22 mmtype 20 charge: -0.100 atom # 23 mmtype 5 charge: 0.038 atom # 24 mmtype 20 charge: -0.100 atom # 25 mmtype 20 charge: -0.100 atom # 26 mmtype 5 charge: 0.000 atom # 27 mmtype 5 charge: 0.000 atom # 28 mmtype 5 charge: 0.000 atom # 29 mmtype 5 charge: 0.000 atom # 30 mmtype 5 charge: 0.000 atom # 31 mmtype 5 charge: 0.000 atom # 32 mmtype 5 charge: 0.000 atom # 33 mmtype 5 charge: 0.000 atom # 34 mmtype 5 charge: 0.000 atom # 35 mmtype 5 charge: 0.000 atom # 36 mmtype 5 charge: 0.000 atom # 37 mmtype 5 charge: 0.000 atom # 38 mmtype 5 charge: 0.000 atom # 39 mmtype 5 charge: 0.000 atom # 40 mmtype 5 charge: 0.000 atom # 41 mmtype 5 charge: 0.000 atom # 42 mmtype 5 charge: 0.000 atom # 43 mmtype 5 charge: 0.000 atom # 44 mmtype 5 charge: 0.000 atom # 45 mmtype 5 charge: 0.000 atom # 46 mmtype 5 charge: 0.000 atom # 47 mmtype 5 charge: 0.000 atom # 48 mmtype 5 charge: 0.000 atom # 49 mmtype 5 charge: 0.000 atom # 50 mmtype 5 charge: 0.000 atom # 51 mmtype 5 charge: 0.000 atom # 52 mmtype 5 charge: 0.000 atom # 53 mmtype 5 charge: 0.000 atom # 54 mmtype 5 charge: 0.000 atom # 55 mmtype 5 charge: 0.000 atom # 56 mmtype 5 charge: 0.000 MMX Energy 12.27 STR 1.78 BND 7.24 S-B -0.49 TOR -2.76 VDW -1.19 DIP/CHRG 7.69 Dipole Moment 0.57 Heat of Formation -108.292 kcal/mole; Strain Energy -0.527 start CAT - 2AA Np 0 * * * * * Energy is minimized within 0.0084 kcal * * * * * * * * * * MM2 energy is 12.2637 kcal/mol * * * * * Accumulated movement is 0.0009 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. * * * * * error - bond 11- 6 does not have programmed enthalpy increments. * * * * * error - bond 16- 1 does not have programmed enthalpy increments. 11 C-C SP3-SP3 -0.004 -0.044 -180.400 31 C-H ALIPHATIC -3.205 -99.355 399.900 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 3 NEO (ALKANE) -0.707 -2.121 9 C(SP3)-METHYL -1.510 -13.590 ---------------- --------------- be = -118.145 s = 219.000 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -103.481 Strain Energy (energy+environment corrs.)= 4.284 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 12.26 STR 1.78 BND 7.24 S-B -0.49 TOR -2.76 VDW -1.19 DIP/CHRG 7.69 Dipole Moment 0.57 Incomplete heat of formation -103.481 kcal/mole end CAT - 2AA Np generalized constants for angle 1 2 4 27 (type 59 31 35 20) are used 0.000 0.000 0.000 generalized constants for angle 1 2 6 31 (type 59 31 58 20) are used 0.000 0.000 0.000 atom # 1 mmtype 59 charge: -0.183 atom # 2 mmtype 31 charge: 0.675 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 35 charge: -0.050 atom # 6 mmtype 58 charge: -0.050 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.107 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.000 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 1 charge: 0.107 atom # 17 mmtype 1 charge: 0.000 atom # 18 mmtype 1 charge: 0.000 atom # 19 mmtype 1 charge: 0.000 atom # 20 mmtype 1 charge: 0.000 atom # 21 mmtype 1 charge: 0.107 atom # 22 mmtype 1 charge: 0.000 atom # 23 mmtype 1 charge: 0.000 atom # 24 mmtype 1 charge: 0.000 atom # 25 mmtype 1 charge: 0.000 atom # 26 mmtype 5 charge: 0.038 atom # 27 mmtype 20 charge: -0.100 atom # 28 mmtype 20 charge: -0.100 atom # 29 mmtype 20 charge: -0.100 atom # 30 mmtype 20 charge: -0.100 atom # 31 mmtype 20 charge: -0.100 atom # 32 mmtype 20 charge: -0.100 atom # 33 mmtype 5 charge: 0.000 atom # 34 mmtype 5 charge: 0.000 atom # 35 mmtype 5 charge: 0.000 atom # 36 mmtype 5 charge: 0.000 atom # 37 mmtype 5 charge: 0.000 atom # 38 mmtype 5 charge: 0.000 atom # 39 mmtype 5 charge: 0.000 atom # 40 mmtype 5 charge: 0.000 atom # 41 mmtype 5 charge: 0.000 atom # 42 mmtype 5 charge: 0.000 atom # 43 mmtype 5 charge: 0.000 atom # 44 mmtype 5 charge: 0.000 atom # 45 mmtype 5 charge: 0.000 atom # 46 mmtype 5 charge: 0.000 atom # 47 mmtype 5 charge: 0.000 atom # 48 mmtype 5 charge: 0.000 atom # 49 mmtype 5 charge: 0.000 atom # 50 mmtype 5 charge: 0.000 atom # 51 mmtype 5 charge: 0.000 atom # 52 mmtype 5 charge: 0.000 atom # 53 mmtype 5 charge: 0.000 atom # 54 mmtype 5 charge: 0.000 atom # 55 mmtype 5 charge: 0.000 atom # 56 mmtype 5 charge: 0.000 atom # 57 mmtype 5 charge: 0.000 atom # 58 mmtype 5 charge: 0.000 atom # 59 mmtype 5 charge: 0.000 atom # 60 mmtype 5 charge: 0.000 atom # 61 mmtype 5 charge: 0.000 atom # 62 mmtype 5 charge: 0.000 atom # 63 mmtype 5 charge: 0.000 atom # 64 mmtype 5 charge: 0.000 atom # 65 mmtype 5 charge: 0.000 atom # 66 mmtype 5 charge: 0.000 atom # 67 mmtype 5 charge: 0.000 atom # 68 mmtype 5 charge: 0.000 atom # 69 mmtype 5 charge: 0.000 atom # 70 mmtype 5 charge: 0.000 atom # 71 mmtype 5 charge: 0.000 atom # 72 mmtype 5 charge: 0.000 atom # 73 mmtype 5 charge: 0.000 atom # 74 mmtype 5 charge: 0.000 MMX Energy 13.60 STR 2.54 BND 7.96 S-B -0.38 TOR -8.13 VDW 0.11 DIP/CHRG 11.49 Dipole Moment 2.47 Heat of Formation -103.481 kcal/mole; Strain Energy 4.284 start CAT - 3A Np 0 * * * * * Energy is minimized within 0.0111 kcal * * * * * * * * * * MM2 energy is 13.5943 kcal/mol * * * * * Accumulated movement is 0.0010 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. * * * * * error - bond 11- 4 does not have programmed enthalpy increments. * * * * * error - bond 16- 5 does not have programmed enthalpy increments. * * * * * error - bond 21- 6 does not have programmed enthalpy increments. 15 C-C SP3-SP3 -0.004 -0.060 -246.000 42 C-H ALIPHATIC -3.205 -134.610 541.800 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 4 NEO (ALKANE) -0.707 -2.828 12 C(SP3)-METHYL -1.510 -18.120 ---------------- --------------- be = -158.653 s = 295.300 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -142.659 Strain Energy (energy+environment corrs.)= 2.734 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 13.59 STR 2.54 BND 7.96 S-B -0.38 TOR -8.13 VDW 0.11 DIP/CHRG 11.50 Dipole Moment 2.47 Incomplete heat of formation -142.659 kcal/mole end CAT - 3A Np generalized constants for angle 1 2 4 29 (type 58 31 35 20) are used 0.000 0.000 0.000 generalized constants for angle 1 2 6 31 (type 58 31 58 20) are used 0.000 0.000 0.000 atom # 1 mmtype 58 charge: -0.050 atom # 2 mmtype 31 charge: 0.675 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 12 charge: -0.183 atom # 6 mmtype 58 charge: -0.050 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.107 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.000 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 1 charge: 0.107 atom # 17 mmtype 1 charge: 0.000 atom # 18 mmtype 1 charge: 0.000 atom # 19 mmtype 1 charge: 0.000 atom # 20 mmtype 1 charge: 0.000 atom # 21 mmtype 1 charge: 0.107 atom # 22 mmtype 1 charge: 0.000 atom # 23 mmtype 1 charge: 0.000 atom # 24 mmtype 1 charge: 0.000 atom # 25 mmtype 1 charge: 0.000 atom # 26 mmtype 20 charge: -0.100 atom # 27 mmtype 20 charge: -0.100 atom # 28 mmtype 5 charge: 0.038 atom # 29 mmtype 20 charge: -0.100 atom # 30 mmtype 20 charge: -0.100 atom # 31 mmtype 20 charge: -0.100 atom # 32 mmtype 20 charge: -0.100 atom # 33 mmtype 5 charge: 0.000 atom # 34 mmtype 5 charge: 0.000 atom # 35 mmtype 5 charge: 0.000 atom # 36 mmtype 5 charge: 0.000 atom # 37 mmtype 5 charge: 0.000 atom # 38 mmtype 5 charge: 0.000 atom # 39 mmtype 5 charge: 0.000 atom # 40 mmtype 5 charge: 0.000 atom # 41 mmtype 5 charge: 0.000 atom # 42 mmtype 5 charge: 0.000 atom # 43 mmtype 5 charge: 0.000 atom # 44 mmtype 5 charge: 0.000 atom # 45 mmtype 5 charge: 0.000 atom # 46 mmtype 5 charge: 0.000 atom # 47 mmtype 5 charge: 0.000 atom # 48 mmtype 5 charge: 0.000 atom # 49 mmtype 5 charge: 0.000 atom # 50 mmtype 5 charge: 0.000 atom # 51 mmtype 5 charge: 0.000 atom # 52 mmtype 5 charge: 0.000 atom # 53 mmtype 5 charge: 0.000 atom # 54 mmtype 5 charge: 0.000 atom # 55 mmtype 5 charge: 0.000 atom # 56 mmtype 5 charge: 0.000 atom # 57 mmtype 5 charge: 0.000 atom # 58 mmtype 5 charge: 0.000 atom # 59 mmtype 5 charge: 0.000 atom # 60 mmtype 5 charge: 0.000 atom # 61 mmtype 5 charge: 0.000 atom # 62 mmtype 5 charge: 0.000 atom # 63 mmtype 5 charge: 0.000 atom # 64 mmtype 5 charge: 0.000 atom # 65 mmtype 5 charge: 0.000 atom # 66 mmtype 5 charge: 0.000 atom # 67 mmtype 5 charge: 0.000 atom # 68 mmtype 5 charge: 0.000 atom # 69 mmtype 5 charge: 0.000 atom # 70 mmtype 5 charge: 0.000 atom # 71 mmtype 5 charge: 0.000 atom # 72 mmtype 5 charge: 0.000 atom # 73 mmtype 5 charge: 0.000 atom # 74 mmtype 5 charge: 0.000 MMX Energy 13.43 STR 2.31 BND 8.19 S-B -0.42 TOR -4.28 VDW -3.50 DIP/CHRG 11.14 Dipole Moment 1.72 Heat of Formation -142.659 kcal/mole; Strain Energy 2.734 start CAT - 3E Np 0 * * * * * Energy is minimized within 0.0111 kcal * * * * * * * * * * MM2 energy is 13.4278 kcal/mol * * * * * Accumulated movement is 0.0012 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. * * * * * error - bond 11- 4 does not have programmed enthalpy increments. * * * * * error - bond 16- 6 does not have programmed enthalpy increments. * * * * * error - bond 21- 1 does not have programmed enthalpy increments. 15 C-C SP3-SP3 -0.004 -0.060 -246.000 42 C-H ALIPHATIC -3.205 -134.610 541.800 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 4 NEO (ALKANE) -0.707 -2.828 12 C(SP3)-METHYL -1.510 -18.120 ---------------- --------------- be = -158.653 s = 295.300 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -142.825 Strain Energy (energy+environment corrs.)= 2.568 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 13.43 STR 2.31 BND 8.18 S-B -0.43 TOR -4.28 VDW -3.50 DIP/CHRG 11.14 Dipole Moment 1.72 Incomplete heat of formation -142.825 kcal/mole end CAT - 3E Np generalized constants for angle 1 2 4 34 (type 58 31 35 20) are used 0.000 0.000 0.000 generalized constants for angle 1 2 6 38 (type 58 31 58 20) are used 0.000 0.000 0.000 atom # 1 mmtype 58 charge: -0.050 atom # 2 mmtype 31 charge: 0.635 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 35 charge: -0.050 atom # 6 mmtype 58 charge: -0.050 atom # 7 mmtype 1 charge: 0.000 atom # 8 mmtype 1 charge: 0.000 atom # 9 mmtype 1 charge: 0.000 atom # 10 mmtype 1 charge: 0.000 atom # 11 mmtype 1 charge: 0.107 atom # 12 mmtype 1 charge: 0.000 atom # 13 mmtype 1 charge: 0.000 atom # 14 mmtype 1 charge: 0.000 atom # 15 mmtype 1 charge: 0.000 atom # 16 mmtype 1 charge: 0.107 atom # 17 mmtype 1 charge: 0.000 atom # 18 mmtype 1 charge: 0.000 atom # 19 mmtype 1 charge: 0.000 atom # 20 mmtype 1 charge: 0.000 atom # 21 mmtype 1 charge: 0.107 atom # 22 mmtype 1 charge: 0.000 atom # 23 mmtype 1 charge: 0.000 atom # 24 mmtype 1 charge: 0.000 atom # 25 mmtype 1 charge: 0.000 atom # 26 mmtype 1 charge: 0.107 atom # 27 mmtype 1 charge: 0.000 atom # 28 mmtype 1 charge: 0.000 atom # 29 mmtype 1 charge: 0.000 atom # 30 mmtype 1 charge: 0.000 atom # 31 mmtype 20 charge: -0.100 atom # 32 mmtype 20 charge: -0.100 atom # 33 mmtype 5 charge: 0.038 atom # 34 mmtype 20 charge: -0.100 atom # 35 mmtype 20 charge: -0.100 atom # 36 mmtype 20 charge: -0.100 atom # 37 mmtype 20 charge: -0.100 atom # 38 mmtype 20 charge: -0.100 atom # 39 mmtype 20 charge: -0.100 atom # 40 mmtype 5 charge: 0.000 atom # 41 mmtype 5 charge: 0.000 atom # 42 mmtype 5 charge: 0.000 atom # 43 mmtype 5 charge: 0.000 atom # 44 mmtype 5 charge: 0.000 atom # 45 mmtype 5 charge: 0.000 atom # 46 mmtype 5 charge: 0.000 atom # 47 mmtype 5 charge: 0.000 atom # 48 mmtype 5 charge: 0.000 atom # 49 mmtype 5 charge: 0.000 atom # 50 mmtype 5 charge: 0.000 atom # 51 mmtype 5 charge: 0.000 atom # 52 mmtype 5 charge: 0.000 atom # 53 mmtype 5 charge: 0.000 atom # 54 mmtype 5 charge: 0.000 atom # 55 mmtype 5 charge: 0.000 atom # 56 mmtype 5 charge: 0.000 atom # 57 mmtype 5 charge: 0.000 atom # 58 mmtype 5 charge: 0.000 atom # 59 mmtype 5 charge: 0.000 atom # 60 mmtype 5 charge: 0.000 atom # 61 mmtype 5 charge: 0.000 atom # 62 mmtype 5 charge: 0.000 atom # 63 mmtype 5 charge: 0.000 atom # 64 mmtype 5 charge: 0.000 atom # 65 mmtype 5 charge: 0.000 atom # 66 mmtype 5 charge: 0.000 atom # 67 mmtype 5 charge: 0.000 atom # 68 mmtype 5 charge: 0.000 atom # 69 mmtype 5 charge: 0.000 atom # 70 mmtype 5 charge: 0.000 atom # 71 mmtype 5 charge: 0.000 atom # 72 mmtype 5 charge: 0.000 atom # 73 mmtype 5 charge: 0.000 atom # 74 mmtype 5 charge: 0.000 atom # 75 mmtype 5 charge: 0.000 atom # 76 mmtype 5 charge: 0.000 atom # 77 mmtype 5 charge: 0.000 atom # 78 mmtype 5 charge: 0.000 atom # 79 mmtype 5 charge: 0.000 atom # 80 mmtype 5 charge: 0.000 atom # 81 mmtype 5 charge: 0.000 atom # 82 mmtype 5 charge: 0.000 atom # 83 mmtype 5 charge: 0.000 atom # 84 mmtype 5 charge: 0.000 atom # 85 mmtype 5 charge: 0.000 atom # 86 mmtype 5 charge: 0.000 atom # 87 mmtype 5 charge: 0.000 atom # 88 mmtype 5 charge: 0.000 atom # 89 mmtype 5 charge: 0.000 atom # 90 mmtype 5 charge: 0.000 atom # 91 mmtype 5 charge: 0.000 atom # 92 mmtype 5 charge: 0.000 MMX Energy 17.33 STR 3.13 BND 9.79 S-B -0.58 TOR -6.15 VDW -2.19 DIP/CHRG 13.33 Dipole Moment 0.26 Heat of Formation -142.825 kcal/mole; Strain Energy 2.568 start CAT - 4 Np 0 * * * * * Energy is minimized within 0.0138 kcal * * * * * * * * * * MM2 energy is 17.3250 kcal/mol * * * * * Accumulated movement is 0.0007 ang/atom ------------------------------------------------------------ Heat of Formation, Strain Energies and Entropies at 300 k (units are kcal or eu.) Bond Enthalpy (be) and Entropy: # Bond or Structure Each Total Tot S contrib. * * * * * error - bond 2- 1 does not have programmed enthalpy increments. * * * * * error - bond 3- 2 does not have programmed enthalpy increments. * * * * * error - bond 4- 2 does not have programmed enthalpy increments. * * * * * error - bond 5- 2 does not have programmed enthalpy increments. * * * * * error - bond 6- 2 does not have programmed enthalpy increments. * * * * * error - bond 11- 4 does not have programmed enthalpy increments. * * * * * error - bond 16- 5 does not have programmed enthalpy increments. * * * * * error - bond 21- 6 does not have programmed enthalpy increments. * * * * * error - bond 26- 1 does not have programmed enthalpy increments. 19 C-C SP3-SP3 -0.004 -0.076 -311.600 53 C-H ALIPHATIC -3.205 -169.865 683.700 1 C-C SP2-SP3 0.170 0.170 -14.300 1 C-H OLEFINIC -3.205 -3.205 13.800 5 NEO (ALKANE) -0.707 -3.535 15 C(SP3)-METHYL -1.510 -22.650 ---------------- --------------- be = -199.161 s = 371.600 3 & 4 Ring corrections to entropy are included w/o symmetry corrections. for each 5-ring add 26 eu.; for each 6 &7-ring add 16 eu.; for each 8-ring add 14 eu.; for higher rings add 12 eu. each. there are no symmetry corrections to the entropy. Heat of Formation calculation: Partition Function Contribution (PFC) Conformational Population Increment (POP) 0.000 Torsional Contribution (TOR) 0.000 Translation/Rotation Term (T/R) 2.400 ------------- PFC = 2.400 Heat of Formation (hf0) = energy + be + pfc -179.436 Strain Energy (energy+environment corrs.)= 3.585 CAUTION, delta hf is not correct because of missing parameters. Use total energy or strain energy to compare the stabilities of conformers and diastereomers. Caution, energy parameters for metal systems are generalized and may not represent a particular metal or oxidation state. Use heats of formation to compare stabilities of structural isomers like acetaldehyde and enol or allyl chloride and cyclopropyl chloride. Many bond contributions to the heat of formation are unknown-these contribute 0.0 to the value given. MMX Energy 17.32 STR 3.13 BND 9.80 S-B -0.58 TOR -6.15 VDW -2.20 DIP/CHRG 13.33 Dipole Moment 0.26 Incomplete heat of formation -179.436 kcal/mole end CAT - 4 Np MMX Energy 17.32 STR 3.13 BND 9.80 S-B -0.58 TOR -6.15 VDW -2.20 DIP/CHRG 13.33 Dipole Moment 0.26 Incomplete heat of formation -179.436 kcal/mole end CAT - 4 Np wfilebrcats.inp