Quantum Topological Atomic Properties of 44K molecules.

ABSTRACT

We present a data set of quantum topological properties of atoms of 44K randomly selected molecules from the GDB-9 data set. These atomic properties were obtained as defined by the quantum theory of atoms in molecules (QTAIM) within an atomic basin, a region of real space bounded by zero-flux surfaces in the electron density gradient vector field. The wave function files were generated through DFT static calculations (B3LYP/6-31G), and the atomic properties were calculated using QTAIM. The calculated atomic properties include the energy of the atomic basin, the electronic population, the magnitude of the total dipole moment, and the magnitude of the total quadrupole moment. The atomic properties allow one to understand the chemical structure, reactivity, and molecular recognition. They can be incorporated into force fields for molecular dynamics or for predicting reactive sites. We believe that this data set could facilitate new studies in chemical informatics, machine learning applied to chemistry, and computational molecular design.