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Partial atomic charges belong to key concepts of computational chemistry. Insome cases, however, they fail in describing the electrostatics of molecules.One such example is the $\sigma$-hole, a region of positive electrostaticpotential located on halogens and other atoms. In molecular mechanics, the$\sigma$-hole is often modeled as a pseudo-atom with a positive partial chargelocated off the halogen nucleus. Here we address a question, to what extent thepseudo-atom affects partial charges of other atoms in the molecule. To thisaim, we have thoroughly analyzed partial charges of over 2300 halogenatedmolecules from the ZINC database calculated by the Restricted ElectrostaticPotential (RESP) method and compared them with the charges fitted by RESPincluding the pseudo-atom. We show that the pseudo-atom improves charge fittingfor a vast majority of molecules. The $\sigma$-hole, modeled as the off-centercharge, affects the atoms within three covalent bonds from the halogen.

The Effect of Off-Center $\sigma$-Hole on the Atom-Centered Partial Charges in Halogenated Molecules