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=1.08993189
 B2=1.38519525
 B3=1.35325659
 B4=1.53182844
 B5=1.08925672
 B6=1.75375715
 B7=1.34924088
 B8=1.34708384
 B9=1.35427402
 B10=1.33888942
 B11=1.33303681
 A1=112.95558057
 A2=116.97659314
 A3=110.64097367
 A4=108.45417932
 A5=111.51159415
 A6=108.66659613
 A7=111.95234787
 A8=110.93575673
 A9=109.1090908
 A10=106.89151325
 D1=20.14557609
 D2=178.96622371
 D3=-179.83257712
 D4=-60.65770322
 D5=61.19656776
 D6=56.65745087
 D7=-61.35006262
 D8=-102.06238357
 D9=141.4986572


 


 


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  Last modified: 17 July 2010