From owner-chemistry@ccl.net Mon Jan 24 06:48:00 2011 From: "Marcin Sterniczuk m.sterniczuk,,ichtj.waw.pl" To: CCL Subject: CCL:G: NBO analysis Message-Id: <-43735-110124064554-5042-KanKTdbbPmxh1P+/TgisNg*_*server.ccl.net> X-Original-From: "Marcin Sterniczuk" Date: Mon, 24 Jan 2011 06:45:53 -0500 Sent to CCL by: "Marcin Sterniczuk" [m.sterniczuk###ichtj.waw.pl] Hello, I have a problem with NBO analysis. How on +CO molecule example recognize hybrydization on carbon. What is hybrydization on orbital with unpaired electrone. One bonding orbital on carbon is sp3, two p and lone electron have orbital sp0,3. I know that sp0,3 we can describe sp. What we can do when some carbon centrum shows absurd like: one orbital sp3, one sp2, one sp and one p. That is a +CO part output from Gaussian 03W. (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99952) BD ( 1) C 1 - O 2 ( 28.51%) 0.5339* C 1 s( 24.94%)p 2.99( 74.66%)d 0.02( 0.39%) 0.0000 0.4639 -0.1850 0.7795 -0.0509 0.3691 -0.0133 0.0000 0.0000 0.0347 0.0000 0.0000 0.0425 -0.0304 ( 71.49%) 0.8455* O 2 s( 39.85%)p 1.49( 59.48%)d 0.02( 0.67%) 0.0000 0.6298 -0.0434 -0.7688 0.0247 0.0556 0.0059 0.0000 0.0000 0.0144 0.0000 0.0000 0.0697 -0.0403 2. (1.99959) BD ( 2) C 1 - O 2 ( 22.67%) 0.4761* C 1 s( 1.13%)p86.96( 98.32%)d 0.48( 0.55%) 0.0000 -0.0988 0.0394 -0.3676 0.0137 0.9208 -0.0114 0.0000 0.0000 0.0627 0.0000 0.0000 -0.0385 0.0065 ( 77.33%) 0.8794* O 2 s( 1.78%)p54.81( 97.77%)d 0.25( 0.45%) 0.0000 -0.1332 0.0092 -0.0390 -0.0061 0.9880 0.0032 0.0000 0.0000 -0.0656 0.0000 0.0000 0.0116 0.0085 3. (2.00000) BD ( 3) C 1 - O 2 ( 22.41%) 0.4734* C 1 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 -0.0142 0.0000 0.0729 0.0147 0.0000 0.0000 ( 77.59%) 0.8809* O 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 0.0045 0.0000 -0.0651 -0.0131 0.0000 0.0000 4. (1.99981) CR ( 1) C 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99988) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99926) LP ( 1) C 1 s( 76.76%)p 0.30( 23.20%)d 0.00( 0.03%) -0.0001 0.8757 0.0292 -0.4705 -0.0394 -0.0949 -0.0080 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.0143 0.0089 7. (1.99335) LP ( 1) O 2 s( 58.46%)p 0.71( 41.47%)d 0.00( 0.07%) 0.0002 0.7641 0.0267 0.6311 0.0108 0.1273 0.0022 0.0000 0.0000 -0.0091 0.0000 0.0000 -0.0216 0.0135 8. (0.00673) RY*( 1) C 1 s( 64.49%)p 0.55( 35.30%)d 0.00( 0.21%) 0.0000 0.0883 0.7982 0.1569 0.5609 0.0317 0.1132 0.0000 0.0000 0.0154 0.0000 0.0000 0.0367 -0.0230 9. (0.00005) RY*( 2) C 1 s( 21.74%)p 2.25( 48.95%)d 1.35( 29.31%) 10. (0.00000) RY*( 3) C 1 s( 0.01%)p 1.00( 99.79%)d 0.00( 0.20%) 11. (0.00000) RY*( 4) C 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 12. (0.00000) RY*( 5) C 1 s( 1.37%)p 2.07( 2.83%)d70.09( 95.80%) 13. (0.00000) RY*( 6) C 1 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 14. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 15. (0.00000) RY*( 8) C 1 s( 6.16%)p 1.75( 10.81%)d13.48( 83.03%) 16. (0.00000) RY*( 9) C 1 s( 3.40%)p 1.80( 6.13%)d26.63( 90.47%) 17. (0.00089) RY*( 1) O 2 s( 8.59%)p 4.64( 39.84%)d 6.00( 51.56%) 0.0000 0.0416 0.2902 -0.0794 -0.6136 -0.0160 -0.1238**************** -0.2411 **************** -0.5732 0.3590 18. (0.00003) RY*( 2) O 2 s( 11.89%)p 3.41( 40.51%)d 4.00( 47.61%) 19. (0.00000) RY*( 3) O 2 s( 0.57%)p99.99( 98.63%)d 1.41( 0.80%) 20. (0.00000) RY*( 4) O 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 5) O 2 s( 0.00%)p 1.00( 0.98%)d99.99( 99.01%) 22. (0.00000) RY*( 6) O 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 23. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 24. (0.00000) RY*( 8) O 2 s( 78.85%)p 0.27( 21.07%)d 0.00( 0.08%) 25. (0.00000) RY*( 9) O 2 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 26. (0.00041) BD*( 1) C 1 - O 2 ( 71.49%) 0.8455* C 1 s( 24.94%)p 2.99( 74.66%)d 0.02( 0.39%) 0.0000 0.4639 -0.1850 0.7795 -0.0509 0.3691 -0.0133 0.0000 0.0000 0.0347 0.0000 0.0000 0.0425 -0.0304 ( 28.51%) -0.5339* O 2 s( 39.85%)p 1.49( 59.48%)d 0.02( 0.67%) 0.0000 0.6298 -0.0434 -0.7688 0.0247 0.0556 0.0059 0.0000 0.0000 0.0144 0.0000 0.0000 0.0697 -0.0403 27. (0.00048) BD*( 2) C 1 - O 2 ( 77.33%) 0.8794* C 1 s( 1.13%)p86.96( 98.32%)d 0.48( 0.55%) 0.0000 -0.0988 0.0394 -0.3676 0.0137 0.9208 -0.0114 0.0000 0.0000 0.0627 0.0000 0.0000 -0.0385 0.0065 ( 22.67%) -0.4761* O 2 s( 1.78%)p54.81( 97.77%)d 0.25( 0.45%) 0.0000 -0.1332 0.0092 -0.0390 -0.0061 0.9880 0.0032 0.0000 0.0000 -0.0656 0.0000 0.0000 0.0116 0.0085 28. (0.00000) BD*( 3) C 1 - O 2 ( 77.59%) 0.8809* C 1 s( 0.00%)p 1.00( 99.45%)d 0.01( 0.55%) ( 22.41%) -0.4734* O 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) Thank you