E-Nicotinamide 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
 N,1,B5,2,A4,3,D3,0
 H,3,B6,2,A5,1,D4,0
 H,1,B7,6,A6,5,D5,0
 H,2,B8,1,A7,6,D6,0
 H,5,B9,4,A8,3,D7,0
 C,4,B10,3,A9,2,D8,0
 O,11,B11,4,A10,3,D9,0
 N,11,B12,4,A11,3,D10,0
 H,13,B13,11,A12,4,D11,0
 H,13,B14,11,A13,4,D12,0


 


 B3P86/6-31G(d,p) opt
  B3P86/6-31G(3d,3p) opt





 B1=1.3939683
 B2=1.38659274
 B3=1.39522218
 B4=1.39709624
 B5=1.33494839
 B6=1.08518064
 B7=1.08814776
 B8=1.08489613
 B9=1.08927213
 B10=1.49663972
 B11=1.22223562
 B12=1.36448832
 B13=1.0082626
 B14=1.00632527
 A1=118.40899549
 A2=118.88052982
 A3=117.81452533
 A4=123.72931888
 A5=122.5791433
 A6=115.94697011
 A7=120.33781552
 A8=120.61053577
 A9=117.90562376
 A10=121.40724324
 A11=116.2925134
 A12=115.98724577
 A13=121.30979917
 D1=-0.47390629
 D2=1.6032453
 D3=-0.85288627
 D4=179.37831263
 D5=-179.49487308
 D6=179.0930841
 D7=176.49119563
 D8=-179.93155179
 D9=-16.66934566
 D10=164.33327775
 D11=-174.16918814
 D12=-19.95246994
  B1=1.3917948
 B2=1.38438589
 B3=1.39320426
 B4=1.39477978
 B5=1.33309337
 B6=1.08450289
 B7=1.08755744
 B8=1.08413506
 B9=1.08863579
 B10=1.49435871
 B11=1.21824504
 B12=1.36496934
 B13=1.0083375
 B14=1.00652647
 A1=118.46788804
 A2=118.7910073
 A3=117.89606621
 A4=123.73356214
 A5=122.46649845
 A6=115.89557303
 A7=120.271936
 A8=120.65309038
 A9=118.14398267
 A10=121.49918216
 A11=116.39481702
 A12=115.60611314
 A13=120.51039583
 D1=-0.44837852
 D2=1.35388103
 D3=-0.69193911
 D4=179.44349366
 D5=-179.53456131
 D6=179.26488576
 D7=176.87192392
 D8=179.92543791
 D9=-16.87863992
 D10=164.68047443
 D11=-172.35022386
 D12=-22.10904415

 


          *******************************
          ********************************





Z-Nicotinamide 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
 N,1,B5,2,A4,3,D3,0
 H,3,B6,2,A5,1,D4,0
 H,1,B7,6,A6,5,D5,0
 H,2,B8,1,A7,6,D6,0
 H,5,B9,4,A8,3,D7,0
 C,4,B10,3,A9,2,D8,0
 O,11,B11,4,A10,3,D9,0
 N,11,B12,4,A11,3,D10,0
 H,13,B13,11,A12,4,D11,0
 H,13,B14,11,A13,4,D12,0






 B3P86/6-31G(d,p) opt  B3P86/6-31G(3d,3p) opt





 B1=1.39230365
 B2=1.38937052
 B3=1.39500873
 B4=1.39889384
 B5=1.33616759
 B6=1.08654836
 B7=1.08821718
 B8=1.08484601
 B9=1.08691711
 B10=1.49534518
 B11=1.22131593
 B12=1.36800613
 B13=1.00680623
 B14=1.00879327
 A1=118.40310743
 A2=118.81257117
 A3=117.85607691
 A4=123.76558052
 A5=120.27663127
 A6=116.02416121
 A7=120.41761365
 A8=118.61405694
 A9=124.3291449
 A10=121.76567706
 A11=115.96656263
 A12=120.62595868
 A13=115.43816137
 D1=0.0235887
 D2=0.82680027
 D3=-0.56436534
 D4=178.02079447
 D5=179.73345449
 D6=178.8412243
 D7=178.75298293
 D8=179.52086166
 D9=-158.44252696
 D10=20.38147783
 D11=23.11875217
 D12=173.18960848
  B1=1.38988555
 B2=1.38711893
 B3=1.39256973
 B4=1.39697915
 B5=1.33445854
 B6=1.08573331
 B7=1.08760666
 B8=1.08407862
 B9=1.08637611
 B10=1.49303948
 B11=1.21728995
 B12=1.36841462
 B13=1.00702099
 B14=1.00882483
 A1=118.41049143
 A2=118.78766504
 A3=117.93829116
 A4=123.76357727
 A5=120.28265941
 A6=115.96383682
 A7=120.37382494
 A8=118.79437478
 A9=124.06261283
 A10=121.84287295
 A11=116.04422806
 A12=119.85775831
 A13=115.13012735
 D1=0.19040543
 D2=0.48559999
 D3=-0.46904825
 D4=178.21107538
 D5=179.62481877
 D6=178.95953117
 D7=179.07469245
 D8=179.30852348
 D9=-157.68423985
 D10=20.58416225
 D11=24.70121504
 D12=171.65714062









              Nicotinamide_zm.html

              Last modified: 6 Feb 2014