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