|
|
|
|
|
|
|
|
|
trans-b
Nicotine
B3P86/6-31G(d,p) optimized structure
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
N,1,B4,2,A3,3,D2,0
H,1,B5,5,A4,4,D3,0
H,1,B6,5,A5,4,D4,0
H,2,B7,1,A6,5,D5,0
H,2,B8,1,A7,5,D6,0
H,3,B9,2,A8,1,D7,0
H,3,B10,2,A9,1,D8,0
H,4,B11,3,A10,2,D9,0
C,5,B12,1,A11,2,D10,0
H,13,B13,5,A12,1,D11,0
H,13,B14,5,A13,1,D12,0
H,13,B15,5,A14,1,D13,0
C,4,B16,3,A15,2,D14,0
C,17,B17,4,A16,3,D15,0
C,17,B18,4,A17,3,D16,0
N,18,B19,17,A18,4,D17,0
H,18,B20,17,A19,4,D18,0
C,19,B21,17,A20,4,D19,0
H,19,B22,17,A21,4,D20,0
C,20,B23,18,A22,17,D21,0
H,22,B24,19,A23,17,D22,0
H,24,B25,20,A24,18,D23,0
Variables:
B1=1.53179759
B2=1.54445651
B3=1.54451353
B4=1.45431961
B5=1.09494781
B6=1.10871354
B7=1.09263877
B8=1.09273001
B9=1.09294218
B10=1.09282386
B11=1.11100246
B12=1.44536324
B13=1.09387562
B14=1.09316546
B15=1.10712596
B16=1.50663882
B17=1.39968676
B18=1.39282676
B19=1.33346574
B20=1.08814281
B21=1.39078908
B22=1.08759378
B23=1.33607857
B24=1.08525744
B25=1.08835965
A1=104.12791253
A2=104.75834516
A3=104.10411438
A4=110.55551259
A5=111.10816002
A6=110.71707463
A7=111.4699818
A8=110.93219971
A9=113.2362171
A10=108.56074114
A11=113.52711769
A12=109.71595935
A13=110.08073051
A14=112.6907641
A15=113.65428129
A16=120.94405768
A17=121.83255343
A18=124.31316105
A19=118.85606541
A20=119.3482178
A21=120.00083068
A22=117.27960088
A23=121.16539383
A24=116.13355155
D1=-0.64886863
D2=-24.78948701
D3=165.13067687
D4=-75.79274223
D5=93.95343787
D6=-146.54343506
D7=117.50476496
D8=-121.7381472
D9=-91.38263115
D10=168.33123156
D11=60.72755371
D12=179.42162862
D13=-59.70829008
D14=148.32395764
D15=-77.64088562
D16=100.38078377
D17=177.71390095
D18=-3.15078701
D19=-177.41512924
D20=2.72252286
D21=-0.17308272
D22=179.97254975
D23=-179.78629344 |
|
|
|
|
|
|
|
---------------------------------------------------------------- |
|
|
|
|
|
|
|
trans-b
Nicotine
B3P86/6-31G(3d,3p) optimized structure
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
N,1,B4,2,A3,3,D2,0
H,1,B5,5,A4,4,D3,0
H,1,B6,5,A5,4,D4,0
H,2,B7,1,A6,5,D5,0
H,2,B8,1,A7,5,D6,0
H,3,B9,2,A8,1,D7,0
H,3,B10,2,A9,1,D8,0
H,4,B11,3,A10,2,D9,0
C,5,B12,1,A11,2,D10,0
H,13,B13,5,A12,1,D11,0
H,13,B14,5,A13,1,D12,0
H,13,B15,5,A14,1,D13,0
C,4,B16,3,A15,2,D14,0
C,17,B17,4,A16,3,D15,0
C,17,B18,4,A17,3,D16,0
N,18,B19,17,A18,4,D17,0
H,18,B20,17,A19,4,D18,0
C,19,B21,17,A20,4,D19,0
H,19,B22,17,A21,4,D20,0
C,20,B23,18,A22,17,D21,0
H,22,B24,19,A23,17,D22,0
H,24,B25,20,A24,18,D23,0
Variables:
B1=1.5301601
B2=1.54316654
B3=1.54203178
B4=1.45393879
B5=1.093529
B6=1.10740232
B7=1.09130062
B8=1.09142498
B9=1.09166642
B10=1.09156392
B11=1.10934771
B12=1.44447283
B13=1.09277247
B14=1.09247106
B15=1.10607786
B16=1.50482587
B17=1.39739245
B18=1.39050303
B19=1.33166049
B20=1.08770993
B21=1.38848407
B22=1.08679278
B23=1.3340744
B24=1.08449754
B25=1.08772103
A1=104.23623917
A2=104.82156621
A3=104.17234882
A4=110.49530071
A5=111.03053389
A6=110.70333278
A7=111.49094253
A8=110.9822338
A9=113.10968037
A10=108.69539567
A11=113.5682193
A12=109.79808955
A13=110.11098679
A14=112.50369109
A15=113.71215221
A16=121.07423537
A17=121.68750015
A18=124.26481634
A19=119.11683881
A20=119.35292025
A21=119.99982071
A22=117.32192294
A23=121.19801083
A24=116.09383917
D1=-0.67096502
D2=-24.44103796
D3=164.51586025
D4=-76.52378716
D5=94.4445367
D6=-146.15439527
D7=117.55335888
D8=-121.83038324
D9=-91.60647035
D10=167.73384616
D11=60.6921233
D12=179.4805675
D13=-59.73472943
D14=148.16011646
D15=-77.1023724
D16=101.03952642
D17=177.84195392
D18=-2.95515355
D19=-177.53990078
D20=2.57883286
D21=-0.1715086
D22=179.95096348
D23=-179.80762479 |
|
|
|
|
|
|
|
|
Nicotine_syn_zm.html |
|
|
|
Last modified: 13 July 2010 |
|
|
|
|
|