Statistical analysis of distributed multipoles derived from molecular electrostatic potentials

Abstract

A simple way to obtain distributed electric multipoles on a selection of sites in a molecule is described. The method is based on a statistical analysis of the multipole components aimed at reproducing the electrostatic potential created by the molecular charge distribution on a grid of points around the molecule. Applications to hydrogen fluoride, water, carbon tetrafluoride, carbon tetrachloride, dichloro-difluoro-methane, methanol and formaldehyde are presented to illustrate this novel approach.