In this work, we present the calculated analytical form of the intermolecular pair interaction potential in a vacuum between asphaltene−asphaltene (UAA), asphaltene−resin (UAR), and resin−resin (URR) systems using two methods: density functional theory (DFT) and compass-classical force field. The binding energy was obtained by varying the minimum atomic distance (contact distance) between the interacting species and their relative angle; that is, by taking into account all possible interactions between the species (T-shape, face-to-face, edge-to-edge, and random configurations). For the asphaltene molecule, we used the proposed Groenzin−Mullins structure (Energy Fuels 2000, 14, 677), and for the resin molecule, we used 6-methyl-dibenzothiophene (Energy Fuels 1999, 13, 278). The binding energy between the interacting species was obtained using compass-classical force field, DFT with the Harris functional (DFT−Harris), and DFT with the self-consistent GGA Perdew-Wang 91 functional (DFT−SC). The potential c...