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Hansongtao

捐助贵宾 (小有名气)

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注册: 2008-10-01

[交流] 【求助】下面葡萄糖计算结果中如何如何找出羟基（OH）氢原子和氧原子的前沿轨道系数？

Orbital symmetries:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha  occ. eigenvalues --  -20.87016 -20.71408 -20.70373 -20.68425 -20.63044
Alpha  occ. eigenvalues --  -20.48259 -11.43247 -11.39550 -11.28598 -11.22265
Alpha  occ. eigenvalues --  -11.21194 -11.20826  -1.60612  -1.53449  -1.48169
Alpha  occ. eigenvalues -- -1.34258  -1.18717  -1.12896  -1.07598  -1.01654
Alpha  occ. eigenvalues -- -0.99881  -0.92281  -0.86360  -0.82900  -0.79855
Alpha  occ. eigenvalues -- -0.76982  -0.74627  -0.73436  -0.70938  -0.67411
Alpha  occ. eigenvalues -- -0.65190  -0.64007  -0.62363  -0.61890  -0.58506
Alpha  occ. eigenvalues -- -0.58162  -0.57097  -0.55282  -0.52436  -0.51864
Alpha  occ. eigenvalues -- -0.49479  -0.49013  -0.47560  -0.46322  -0.45564
Alpha  occ. eigenvalues -- -0.43152  -0.36168  -0.34741
Alpha virt. eigenvalues -- -0.18221 0.16008 0.16650 0.19502 0.20555
Alpha virt. eigenvalues -- 0.22639 0.24454 0.25762 0.26689 0.29265
Alpha virt. eigenvalues -- 0.29876 0.31690 0.32213 0.32481 0.33216
Alpha virt. eigenvalues -- 0.34189 0.34821 0.35582 0.37718 0.39024
Alpha virt. eigenvalues -- 0.43182 0.45168 0.48304 0.51703 0.67744
Alpha virt. eigenvalues -- 0.70504 0.75286 0.77577 0.78597 0.80108
Alpha virt. eigenvalues -- 0.80859 0.83076 0.85985 0.86495 0.91232
Alpha virt. eigenvalues -- 0.93107 0.94822 0.97962 0.99085 1.01794
Alpha virt. eigenvalues -- 1.02213 1.03493 1.07870 1.08981 1.09509
Alpha virt. eigenvalues -- 1.10875 1.11891 1.13000 1.15094 1.16439
Alpha virt. eigenvalues -- 1.17235 1.18368 1.19742 1.20070 1.21764
Alpha virt. eigenvalues -- 1.22285 1.23619 1.25355 1.26454 1.27917
Alpha virt. eigenvalues -- 1.29270 1.32464 1.33279 1.35142 1.40157
Alpha virt. eigenvalues -- 1.40836 1.42701 1.45012 1.47719 1.53260
Alpha virt. eigenvalues -- 1.57584 1.58345 1.62395 1.68071 1.71736
Alpha virt. eigenvalues -- 1.75727 1.80238 1.81663 1.92327 2.01023
Alpha virt. eigenvalues -- 2.01280 2.11810 2.25763 2.33782
      Condensed to atoms (all electrons):
            1       2       3       4       5       6
   1  C 5.634718  -0.135784  -0.049376 0.005494  -0.000179 0.000003
   2  C -0.135784 5.854364 0.137942  -0.049153 0.008327  -0.000246
   3  C -0.049376 0.137942 5.492142 0.189928  -0.056911 0.006794
   4  C 0.005494  -0.049153 0.189928 5.396728 0.227987  -0.072347
   5  C -0.000179 0.008327  -0.056911 0.227987 5.302598 0.280657
   6  C 0.000003  -0.000246 0.006794  -0.072347 0.280657 5.163358
   7  O -0.089055 0.096498  -0.055362  -0.005709 0.000019  -0.000001
   8  O 0.001048  -0.106758 0.005551 0.000115 0.000005 0.000000
   9  O -0.000266 0.000850  -0.000717  -0.000574 0.000004 0.000000
10  O -0.000101  -0.001158 0.000591 0.005273  -0.000058 0.000000
11  O 0.001600  -0.011028  -0.005560  -0.071752 0.003755  -0.000038
12  O 0.068531  -0.009661 0.000881  -0.000019 0.000000 0.000000
13  H 0.000000 0.000003  -0.000217 0.005863  -0.045024 0.384266
14  H 0.375640  -0.033647  -0.002987 0.000354  -0.000038 0.000000
15  H 0.000000  -0.000003  -0.000002  -0.003549  -0.044407 0.389137
16  H 0.000000  -0.000325  -0.004777  -0.050537 0.386177  -0.045880
17  H 0.000000 0.000001  -0.000020  -0.004084  -0.045933 0.388631
18  H -0.000005  -0.000083  -0.004591  -0.048926 0.394437  -0.043365
19  H -0.000258  -0.006465  -0.042209 0.417475  -0.047064  -0.002440
20  H -0.004963  -0.055816 0.393159  -0.038376  -0.004229  -0.000060
21  H 0.000073  -0.005182  -0.055277 0.413184  -0.048769  -0.002016
22  H 0.000069  -0.057781 0.392362  -0.033552  -0.003083 0.000026
23  H -0.054053 0.358141  -0.025510  -0.005565 0.000217  -0.000006
24  H 0.366613  -0.019807  -0.000318  -0.000117  -0.000001 0.000000
            7       8       9       10       11       12
   1  C -0.089055 0.001048  -0.000266  -0.000101 0.001600 0.068531
   2  C 0.096498  -0.106758 0.000850  -0.001158  -0.011028  -0.009661
   3  C -0.055362 0.005551  -0.000717 0.000591  -0.005560 0.000881
   4  C -0.005709 0.000115  -0.000574 0.005273  -0.071752  -0.000019
   5  C 0.000019 0.000005 0.000004  -0.000058 0.003755 0.000000
   6  C -0.000001 0.000000 0.000000 0.000000  -0.000038 0.000000
   7  O 8.472580  -0.007250  -0.057928 0.005109  -0.001002  -0.002709
   8  O -0.007250 8.333606  -0.041635  -0.060862 0.006260 0.005693
   9  O -0.057928  -0.041635 8.244227  -0.049201  -0.064782  -0.000126
10  O 0.005109  -0.060862  -0.049201 8.352058  -0.082373 0.000156
11  O -0.001002 0.006260  -0.064782  -0.082373 8.755793 0.000003
12  O -0.002709 0.005693  -0.000126 0.000156 0.000003 8.030201
13  H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14  H 0.002807  -0.000145 0.000006  -0.000004 0.000009  -0.038890
15  H 0.000000 0.000000 0.000000 0.000001 0.000097 0.000000
16  H 0.000016 0.000000 0.000000 0.000001  -0.000079 0.000000
17  H -0.000002 0.000000 0.000000 0.000000  -0.000008 0.000000
18  H -0.000006 0.000000 0.000000  -0.000001 0.000033 0.000000
19  H 0.000185  -0.000118 0.000566  -0.000390  -0.047225 0.000001
20  H 0.000668  -0.000145 0.000006  -0.000006  -0.000066  -0.000010
21  H 0.003163  -0.000226 0.000760  -0.000236  -0.001173  -0.000001
22  H 0.003106  -0.000139 0.000010  -0.000011 0.000129 0.000036
23  H -0.031162  -0.007707 0.003660  -0.010353 0.021382  -0.007290
24  H -0.006148 0.000545  -0.000012 0.000002  -0.000018  -0.040219
         13       14       15       16       17       18
   1  C 0.000000 0.375640 0.000000 0.000000 0.000000  -0.000005
   2  C 0.000003  -0.033647  -0.000003  -0.000325 0.000001  -0.000083
   3  C -0.000217  -0.002987  -0.000002  -0.004777  -0.000020  -0.004591
   4  C 0.005863 0.000354  -0.003549  -0.050537  -0.004084  -0.048926
   5  C -0.045024  -0.000038  -0.044407 0.386177  -0.045933 0.394437
   6  C 0.384266 0.000000 0.389137  -0.045880 0.388631  -0.043365
   7  O 0.000000 0.002807 0.000000 0.000016  -0.000002  -0.000006
   8  O 0.000000  -0.000145 0.000000 0.000000 0.000000 0.000000
   9  O 0.000000 0.000006 0.000000 0.000000 0.000000 0.000000
10  O 0.000000  -0.000004 0.000001 0.000001 0.000000  -0.000001
11  O 0.000000 0.000009 0.000097  -0.000079  -0.000008 0.000033
12  O 0.000000  -0.038890 0.000000 0.000000 0.000000 0.000000
13  H 0.572022 0.000000  -0.027095  -0.002653  -0.028072  -0.002746
14  H 0.000000 0.413002 0.000000 0.000002 0.000000  -0.000002
15  H -0.027095 0.000000 0.535723 0.004242  -0.026052  -0.002790
16  H -0.002653 0.000002 0.004242 0.610399  -0.002765  -0.030279
17  H -0.028072 0.000000  -0.026052  -0.002765 0.556540 0.004249
18  H -0.002746  -0.000002  -0.002790  -0.030279 0.004249 0.589850
19  H 0.000016 0.000009 0.002765 0.004036  -0.000009  -0.002154
20  H 0.000001 0.000461  -0.000003 0.003045 0.000018 0.000426
21  H 0.000003  -0.000003 0.000071  -0.001866 0.002577 0.003930
22  H -0.000001 0.001466 0.000016 0.000359  -0.000002 0.002371
23  H 0.000000 0.000643  -0.000004  -0.000018 0.000000 0.000028
24  H 0.000000  -0.019395 0.000000 0.000000 0.000000 0.000000
         19       20       21       22       23       24
   1  C -0.000258  -0.004963 0.000073 0.000069  -0.054053 0.366613
   2  C -0.006465  -0.055816  -0.005182  -0.057781 0.358141  -0.019807
   3  C -0.042209 0.393159  -0.055277 0.392362  -0.025510  -0.000318
   4  C 0.417475  -0.038376 0.413184  -0.033552  -0.005565  -0.000117
   5  C -0.047064  -0.004229  -0.048769  -0.003083 0.000217  -0.000001
   6  C -0.002440  -0.000060  -0.002016 0.000026  -0.000006 0.000000
   7  O 0.000185 0.000668 0.003163 0.003106  -0.031162  -0.006148
   8  O -0.000118  -0.000145  -0.000226  -0.000139  -0.007707 0.000545
   9  O 0.000566 0.000006 0.000760 0.000010 0.003660  -0.000012
10  O -0.000390  -0.000006  -0.000236  -0.000011  -0.010353 0.000002
11  O -0.047225  -0.000066  -0.001173 0.000129 0.021382  -0.000018
12  O 0.000001  -0.000010  -0.000001 0.000036  -0.007290  -0.040219
13  H 0.000016 0.000001 0.000003  -0.000001 0.000000 0.000000
14  H 0.000009 0.000461  -0.000003 0.001466 0.000643  -0.019395
15  H 0.002765  -0.000003 0.000071 0.000016  -0.000004 0.000000
16  H 0.004036 0.003045  -0.001866 0.000359  -0.000018 0.000000
17  H -0.000009 0.000018 0.002577  -0.000002 0.000000 0.000000
18  H -0.002154 0.000426 0.003930 0.002371 0.000028 0.000000
19  H 0.427491 0.002955  -0.011366  -0.000838 0.000778  -0.000001
20  H 0.002955 0.544387  -0.000658  -0.024628 0.002848 0.000747
21  H -0.011366  -0.000658 0.511251 0.003588 0.000626 0.000023
22  H -0.000838  -0.024628 0.003588 0.539097  -0.001594 0.000285
23  H 0.000778 0.002848 0.000626  -0.001594 0.365181 0.002591
24  H -0.000001 0.000747 0.000023 0.000285 0.002591 0.403713

上面是我用Gaussian对葡萄糖单体进行单点能计算的结果，我有两点不明白；
1）这里如何找出羟基氢原子和氧原子的前沿轨道系数；
2）其他人告诉我O代表占据轨道，V代表空轨道，在这里数据开头的Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)......和 Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A).....是什么意思?
多谢了,多谢了!

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1楼 2009-06-12 09:22:00

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

Jasminer

铁杆木虫 (著名写手)

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专业: 应用有机化学

★ ★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
lei0736(金币+2,VIP+0):谢谢 6-12 10:24

1、本版有人发过一个小程序做这样的工作，你找一找
2、A是表示对称性

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2楼2009-06-12 09:44:00

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