Enflurane T  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=1.0897909
 B2=1.38490111
 B3=1.3624444
 B4=1.53360787
 B5=1.08884426
 B6=1.75494266
 B7=1.34911958
 B8=1.34399436
 B9=1.34614027
 B10=1.33309756
 B11=1.34000284
 A1=112.93993798
 A2=116.89941268
 A3=107.19682928
 A4=109.28618987
 A5=110.8699211
 A6=108.53503764
 A7=110.96949641
 A8=111.04948607
 A9=106.89773081
 A10=109.12219439
 D1=-21.01513667
 D2=-178.05865913
 D3=58.96987715
 D4=178.43210248
 D5=-60.51698598
 D6=60.31434234
 D7=-58.18691043
 D8=-142.43986403
 D9=101.19600226


 


 


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  Last modified: 17 July 2010