Charges assigned to atoms, arising from the uneven distribution of electrons in bonds, that are used to calculate intermolecular interaction energy or to
characterize the charge distribution of a molecule.
Notes: - The charges can be derived from quantum chemical population analyses, fitted dipole moments or electrostatic potentials, spectroscopic data, or from partitioning electron density.
- There is no firm theoretical basis for the assignment of partial atomic charges, hence there is no "correct" one.
Source:
PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 251 (https://doi.org/10.1515/pac-2012-1204)