VBFile 4-4

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

Planar geometry

} Localization of px-like pi orbitals to deconjugate keeping planar BLW part } 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