Example: CH₂ClCH₂COOH

The selected subpart is the functional group. The atoms in the wfn appear in the following order:

  C    1    (CENTRE  1)   1.52388347  0.82729056  0.60836370  CHARGE =  6.0 
  C    2    (CENTRE  2)  -0.36562060 -1.02000099 -0.54662559  CHARGE =  6.0
  Cl   3    (CENTRE  3)   4.74167762 -0.16320636 -0.05397264  CHARGE = 17.0
  C    4    (CENTRE  4)  -3.10102364 -0.30181750 -0.07030471  CHARGE =  6.0
  O    5    (CENTRE  5)  -4.78491297 -1.77008583  0.40373635  CHARGE =  8.0
  O    6    (CENTRE  6)  -3.48476780  2.22384618 -0.29263556  CHARGE =  8.0
  H    7    (CENTRE  7)   1.35335617  0.91475856  2.66069875  CHARGE =  1.0
  H    8    (CENTRE  8)   1.30958103  2.72008831 -0.16895560  CHARGE =  1.0
  H    9    (CENTRE  9)  -0.08789824 -1.09332176 -2.59892348  CHARGE =  1.0
  H   10    (CENTRE 10)  -0.09155624 -2.92840929  0.18473731  CHARGE =  1.0
  H   11    (CENTRE 11)  -5.27799149  2.49847708  0.00257117  CHARGE =  1.0

The selected atoms are C(2), C(4), O(5), O(6) and H(11). The input is :

ch2clch2cooh.wfn
 5
 2 4 5 6 11
ghost.wfn

Figure 2: Display of CH₂ClCH₂COOH localization domains. Left: total, right: selection.