CCL:G: NBO analysis
- From: "Marcin Sterniczuk"
<m.sterniczuk,ichtj.waw.pl>
- Subject: CCL:G: NBO analysis
- 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