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We estimate polarizabilities of atoms in molecules without electron density,using a Voronoi tesselation approach instead of conventional densitypartitioning schemes. The resulting atomic dispersion coefficients arecalculated, as well as many-body dispersion effects on intermolecular potentialenergies. We also estimate contributions from multipole electrostatics andcompare them to dispersion. We assess the performance of the resultingintermolecular interaction model from dispersion and electrostatics for morethan 1,300 neutral and charged, small organic molecular dimers. Applications towater clusters, the benzene crystal, the anti-cancer drugellipticine---intercalated between two Watson-Crick DNA base pairs, as well assix macro-molecular host-guest complexes highlight the potential of this methodand help to identify points of future improvement. The mean absolute error madeby the combination of static electrostatics with many-body dispersion reducesat larger distances, while it plateaus for two-body dispersion, in conflictwith the common assumption that the simple $1/R^6$ correction will yield properdissociative tails. Overall, the method achieves an accuracy well withinconventional molecular force fields while exhibiting a simple parametrizationprotocol.

Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion