VBFile 4-4

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return to Tutorial n°4 Two geometries are provided the planar and the twisted where a vinyl part C1 C5 has been twisted by 90°. this second moieties has its pi orbitals along the y direction.

planar.inp and planar-deconj.inp

Localization of px-like pi orbitals to deconjugate keeping planar

twisted.inp and twisted-blw.inp

 $contrl maxit=200 scftyp=rhf runtyp=ENERGY DFTTYP=B3LYP ICHARG=0 $end
 $SYSTEM TIMLIM=600000 MEMORY=100000000 $END
 $BASIS  GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
 $DATA
  BLW-ED Analysis
  C1  
 C    6.0   0.000000    0.000000    0.000000
 C    6.0   0.000000    0.000000    1.489418
 H    1.0   0.967527    0.000000   -0.478451
 H    1.0   0.000000    0.967527    1.967869
 C    6.0  -1.086858    0.000000   -0.746736
 C    6.0   0.000000   -1.086858    2.236154
 H    1.0  -2.072275    0.000000   -0.314213
 H    1.0  -1.029400    0.000000   -1.820913
 H    1.0   0.000000   -2.072275    1.803631
 H    1.0   0.000000   -1.029400    3.310331
$END

Localization of px-like pi orbitals of atoms C2 and C6 and on py-like orbitals for C1 C5 toavoid hyperconjugaison

 $BLW NBLOCK=3 ITER=50   $END

 $BLWDAT
  2 8 0
    4 8 13 15 38 42 47 49
  2 8 0
   18 22 28 29 52 56 62 63
 26 56 -1
$END