When the charge difference analysis was performed , with phenol being the standard of Hirshfeld charge (∆Hirsh ) values compared with the insertion of substituents in phenol, 46.15% (01, 06, 08, 10, 11 and 12 compounds) of correct answers were obtained. The analysis of the CHELPG charges was done in the same way as the Hirsfeld charges, in a direct way. Reaching 61.53% hits (01, 02, 03, 06, 09, 10, 11 and 12 compounds) with a correct answer.