atom # 1 mmtype 54 charge: -0.156 atom # 2 mmtype 31 charge: 0.687 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 13 charge: -0.156 atom # 5 mmtype 13 charge: -0.156 atom # 6 mmtype 54 charge: -0.156 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 -5.07 STR 0.52 BND 4.99 S-B -0.11 TOR -9.21 VDW 0.14 DIP/CHRG -1.39 Dipole Moment 1.32 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 -5.2492 kcal/mol * * * * * Accumulated movement is 0.0135 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 -39.978 Strain Energy (energy+environment corrs.)= -7.469 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 -5.25 STR 0.55 BND 4.88 S-B -0.13 TOR -9.21 VDW 0.06 DIP/CHRG -1.40 Dipole Moment 1.19 Incomplete heat of formation -39.978 kcal/mole end CAT - 0 Np generalized constants for angle 1 2 4 17 (type 54 31 35 20) are used 0.000 0.000 0.000 atom # 1 mmtype 54 charge: -0.156 atom # 2 mmtype 31 charge: 0.674 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 13 charge: -0.156 atom # 6 mmtype 54 charge: -0.156 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 -2.88 STR 1.30 BND 6.02 S-B -0.41 TOR -11.01 VDW -1.50 DIP/CHRG 2.72 Dipole Moment 1.04 Heat of Formation -39.978 kcal/mole; Strain Energy -7.469 start CAT - 1E Np 0 * * * * * Energy is minimized within 0.0057 kcal * * * * * * * * * * MM2 energy is -3.0531 kcal/mol * * * * * Accumulated movement is 0.0077 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 -78.290 Strain Energy (energy+environment corrs.)= -8.153 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 -3.05 STR 1.34 BND 5.84 S-B -0.42 TOR -11.02 VDW -1.51 DIP/CHRG 2.72 Dipole Moment 1.01 Incomplete heat of formation -78.290 kcal/mole end CAT - 1E Np generalized constants for angle 1 2 6 17 (type 54 31 58 20) are used 0.000 0.000 0.000 atom # 1 mmtype 54 charge: -0.156 atom # 2 mmtype 31 charge: 0.674 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 13 charge: -0.156 atom # 5 mmtype 13 charge: -0.156 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 3.51 STR 1.55 BND 5.55 S-B -0.38 TOR -5.93 VDW 0.06 DIP/CHRG 2.67 Dipole Moment 1.46 Heat of Formation -78.290 kcal/mole; Strain Energy -8.153 start CAT - 1A Np 0 * * * * * Energy is minimized within 0.0057 kcal * * * * * * * * * * MM2 energy is 3.5086 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- 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 -71.728 Strain Energy (energy+environment corrs.)= -1.591 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 3.51 STR 1.54 BND 5.55 S-B -0.38 TOR -5.93 VDW 0.06 DIP/CHRG 2.67 Dipole Moment 1.46 Incomplete heat of formation -71.728 kcal/mole end CAT - 1A Np generalized constants for angle 1 2 4 22 (type 54 31 35 20) are used 0.000 0.000 0.000 atom # 1 mmtype 54 charge: -0.156 atom # 2 mmtype 31 charge: 0.661 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 35 charge: -0.050 atom # 6 mmtype 54 charge: -0.156 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 3.14 STR 2.24 BND 7.80 S-B -0.80 TOR -12.67 VDW -0.27 DIP/CHRG 6.84 Dipole Moment 1.47 Heat of Formation -71.728 kcal/mole; Strain Energy -1.591 start CAT - 2EE Np 0 * * * * * Energy is minimized within 0.0084 kcal * * * * * * * * * * MM2 energy is 2.9655 kcal/mol * * * * * Accumulated movement is 0.0052 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 -112.780 Strain Energy (energy+environment corrs.)= -5.015 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 2.97 STR 2.28 BND 7.76 S-B -0.80 TOR -12.69 VDW -0.36 DIP/CHRG 6.78 Dipole Moment 1.35 Incomplete heat of formation -112.780 kcal/mole end CAT - 2EE Np generalized constants for angle 1 2 5 22 (type 54 31 35 20) are used 0.000 0.000 0.000 generalized constants for angle 1 2 6 24 (type 54 31 58 20) are used 0.000 0.000 0.000 atom # 1 mmtype 54 charge: -0.156 atom # 2 mmtype 31 charge: 0.661 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 13 charge: -0.156 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 5.79 STR 2.14 BND 7.01 S-B -0.63 TOR -7.46 VDW -1.85 DIP/CHRG 6.58 Dipole Moment 1.80 Heat of Formation -112.780 kcal/mole; Strain Energy -5.015 start CAT - 2AE Np 0 * * * * * Energy is minimized within 0.0084 kcal * * * * * * * * * * MM2 energy is 5.7809 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- 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 -109.964 Strain Energy (energy+environment corrs.)= -2.199 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 5.78 STR 2.14 BND 7.01 S-B -0.63 TOR -7.45 VDW -1.86 DIP/CHRG 6.58 Dipole Moment 1.80 Incomplete heat of formation -109.964 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: 0.661 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 13 charge: -0.156 atom # 5 mmtype 13 charge: -0.156 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 16.17 STR 2.69 BND 6.29 S-B -0.20 TOR -2.66 VDW 3.46 DIP/CHRG 6.60 Dipole Moment 0.49 Heat of Formation -109.964 kcal/mole; Strain Energy -2.199 start CAT - 2AA Np 0 * * * * * Energy is minimized within 0.0084 kcal * * * * * * * * * * MM2 energy is 16.1652 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- 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 -99.580 Strain Energy (energy+environment corrs.)= 8.185 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 16.17 STR 2.68 BND 6.30 S-B -0.20 TOR -2.66 VDW 3.45 DIP/CHRG 6.60 Dipole Moment 0.49 Incomplete heat of formation -99.580 kcal/mole end CAT - 2AA Np generalized constants for angle 1 2 4 27 (type 54 31 35 20) are used 0.000 0.000 0.000 generalized constants for angle 1 2 6 31 (type 54 31 58 20) are used 0.000 0.000 0.000 atom # 1 mmtype 54 charge: -0.156 atom # 2 mmtype 31 charge: 0.648 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 11.55 STR 3.02 BND 8.39 S-B -0.96 TOR -8.74 VDW -0.89 DIP/CHRG 10.73 Dipole Moment 2.33 Heat of Formation -99.580 kcal/mole; Strain Energy 8.185 start CAT - 3A Np 0 * * * * * Energy is minimized within 0.0111 kcal * * * * * * * * * * MM2 energy is 11.5434 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 -144.710 Strain Energy (energy+environment corrs.)= 0.683 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 11.54 STR 3.02 BND 8.39 S-B -0.96 TOR -8.74 VDW -0.89 DIP/CHRG 10.73 Dipole Moment 2.34 Incomplete heat of formation -144.710 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: 0.648 atom # 3 mmtype 2 charge: -0.101 atom # 4 mmtype 35 charge: -0.050 atom # 5 mmtype 13 charge: -0.156 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 14.25 STR 2.71 BND 7.43 S-B -0.41 TOR -4.11 VDW -1.88 DIP/CHRG 10.50 Dipole Moment 1.65 Heat of Formation -144.710 kcal/mole; Strain Energy 0.683 start CAT - 3E Np 0 * * * * * Energy is minimized within 0.0111 kcal * * * * * * * * * * MM2 energy is 14.2420 kcal/mol * * * * * Accumulated movement is 0.0013 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 -142.011 Strain Energy (energy+environment corrs.)= 3.382 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 14.24 STR 2.71 BND 7.43 S-B -0.41 TOR -4.10 VDW -1.89 DIP/CHRG 10.50 Dipole Moment 1.65 Incomplete heat of formation -142.011 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 -142.011 kcal/mole; Strain Energy 3.382 start CAT - 4 Np 0 * * * * * Energy is minimized within 0.0138 kcal * * * * * * * * * * MM2 energy is 17.3283 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 -179.433 Strain Energy (energy+environment corrs.)= 3.588 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 17.33 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 -179.433 kcal/mole end CAT - 4 Np MMX Energy 17.33 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 -179.433 kcal/mole end CAT - 4 Np wfileicats.inp