|
|
|
|
|
|
|
|
|
|
|
Paracetamol trans-E optimized structures
|
|
|
|
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
C,1,B5,2,A4,3,D3,0
H,1,B6,2,A5,3,D4,0
H,3,B7,2,A6,1,D5,0
H,4,B8,3,A7,2,D6,0
H,6,B9,1,A8,2,D7,0
N,5,B10,4,A9,3,D8,0
H,11,B11,5,A10,4,D9,0
C,11,B12,5,A11,4,D10,0
O,13,B13,11,A12,5,D11,0
C,13,B14,11,A13,5,D12,0
H,15,B15,13,A14,11,D13,0
H,15,B16,13,A15,11,D14,0
H,15,B17,13,A16,11,D15,0
O,2,B18,1,A17,6,D16,0
H,19,B19,2,A18,1,D17,0
|
|
|
|
|
|
|
|
HF/cc-pVTZ
|
HF/6-311+G(d,p)
|
|
|
B1=1.37810881
B2=1.38315555
B3=1.37518336
B4=1.38901568
B5=1.38491355
B6=1.07510025
B7=1.07211621
B8=1.07503887
B9=1.06646318
B10=1.41157144
B11=0.98898551
B12=1.35525652
B13=1.19406217
B14=1.51334049
B15=1.08146807
B16=1.08146807
B17=1.08157311
B18=1.35194228
B19=0.9399035
A1=119.13518601
A2=119.81665321
A3=121.42834897
A4=121.12542459
A5=119.9760252
A6=119.42111746
A7=118.83517722
A8=119.86744979
A9=117.21497006
A10=114.82916723
A11=129.08549306
A12=124.36769007
A13=114.9091526
A14=108.21961226
A15=108.21961226
A16=113.99355229
A17=123.00327111
A18=110.85602169
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=0.
D10=180.
D11=0.
D12=180.
D13=121.72334827
D14=-121.72334827
D15=0.
D16=180.
D17=0.
|
B1=1.380458
B2=1.38559807
B3=1.37839101
B4=1.39207584
B5=1.38857821
B6=1.07724992
B7=1.07426684
B8=1.07711171
B9=1.06885683
B10=1.41448908
B11=0.99160851
B12=1.35889827
B13=1.1954425
B14=1.51421093
B15=1.08354157
B16=1.08354157
B17=1.08374117
B18=1.35368448
B19=0.94048517
A1=119.20056934
A2=119.8175239
A3=121.37083209
A4=121.09486683
A5=120.04905193
A6=119.42174268
A7=118.81951069
A8=119.84638215
A9=117.2039814
A10=114.89061467
A11=128.90120373
A12=124.1792015
A13=114.96549313
A14=108.23684096
A15=108.23684096
A16=113.89638634
A17=123.03492574
A18=110.97691742
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=0.
D10=180.
D11=0.
D12=180.
D13=121.67608402
D14=-121.67608402
D15=0.
D16=180.
D17=0.
|
|
|
|
|
|
|
|
|
|
|
|
|
Paracetamol trans-Z optimized structures |
|
|
|
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
C,5,B5,4,A4,3,D3,0
H,1,B6,2,A5,3,D4,0
H,3,B7,2,A6,1,D5,0
H,4,B8,3,A7,2,D6,0
H,6,B9,5,A8,4,D7,0
N,5,B10,4,A9,3,D8,0
H,11,B11,5,A10,4,D9,0
C,11,B12,5,A11,4,D10,0
O,13,B13,11,A12,5,D11,0
C,13,B14,11,A13,5,D12,0
H,15,B15,13,A14,11,D13,0
H,15,B16,13,A15,11,D14,0
H,15,B17,13,A16,11,D15,0
O,2,B18,1,A17,6,D16,0
H,19,B19,2,A18,1,D17,0
|
|
|
|
|
|
|
|
HF/cc-pVTZ
|
HF/6-311+G(d,p) |
|
|
B1=1.38179144
B2=1.3795441
B3=1.38119009
B4=1.38297905
B5=1.38892788
B6=1.07230089
B7=1.07482939
B8=1.07494672
B9=1.06648399
B10=1.41169492
B11=0.98897591
B12=1.35569676
B13=1.19373119
B14=1.51348828
B15=1.08145885
B16=1.08145885
B17=1.08159907
B18=1.35209372
B19=0.93973464
A1=119.12761731
A2=119.96126859
A3=121.24821564
A4=118.54996337
A5=118.96568756
A6=120.44011433
A7=118.82005949
A8=120.00533628
A9=117.37862073
A10=114.79355256
A11=129.19320036
A12=124.42337855
A13=114.86881162
A14=108.2115775
A15=108.2115775
A16=114.01305883
A17=118.01113823
A18=110.98114849
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=0.
D10=180.
D11=0.
D12=180.
D13=121.7297173
D14=-121.7297173
D15=0.
D16=180.
D17=180.
|
B1=1.38384706
B2=1.3822869
B3=1.38460297
B4=1.38602234
B5=1.39174767
B6=1.07442081
B7=1.076962
B8=1.07698373
B9=1.06891964
B10=1.41463274
B11=0.99158765
B12=1.35941383
B13=1.19504419
B14=1.51437749
B15=1.08355072
B16=1.08355072
B17=1.08380776
B18=1.35390958
B19=0.94028934
A1=119.20039198
A2=119.94283375
A3=121.1871385
A4=118.61690898
A5=118.96805801
A6=120.51224879
A7=118.79837679
A8=120.05594577
A9=117.3635455
A10=114.86253348
A11=128.99586745
A12=124.22615421
A13=114.93295429
A14=108.22201338
A15=108.22201338
A16=113.92517039
A17=117.92309659
A18=111.11135891
D1=0.
D2=0.
D3=0.
D4=180.
D5=180.
D6=180.
D7=180.
D8=180.
D9=0.
D10=180.
D11=0.
D12=180.
D13=121.68410119
D14=-121.68410119
D15=0.
D16=180.
D17=180.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Paracetamol_zm.html |
|
|
|
|
Last modified: 9 June 2013 |
|
|
|
|
|
|