Enflurane G-  PBE1PBE/6-311+G(3d,3p) opt structure

 C
 H,1,B1
 O,1,B2,2,A1
 C,3,B3,1,A2,2,D1,0
 C,4,B4,3,A3,1,D2,0
 H,5,B5,4,A4,3,D3,0
 Cl,5,B6,4,A5,3,D4,0
 F,5,B7,4,A6,3,D5,0
 F,4,B8,3,A7,1,D6,0
 F,4,B9,3,A8,1,D7,0
 F,1,B10,3,A9,4,D8,0
 F,1,B11,3,A10,4,D9,0
      Variables:
 B1=1.08978373
 B2=1.38477708
 B3=1.3596615
 B4=1.53300771
 B5=1.08886462
 B6=1.75436664
 B7=1.34956866
 B8=1.34938771
 B9=1.34405598
 B10=1.3399445
 B11=1.33322865
 A1=112.93657526
 A2=116.89797965
 A3=108.58031729
 A4=109.30318125
 A5=111.39122704
 A6=107.93635099
 A7=111.07782263
 A8=111.47702288
 A9=109.18972516
 A10=106.81851321
 D1=21.79969056
 D2=176.61681807
 D3=-56.9173677
 D4=62.85174368
 D5=-176.11885166
 D6=57.68111484
 D7=-60.50015184
 D8=-100.45175087
 D9=143.18704601


 


 


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  Last modified: 17 July 2010