Up to now, we have been focused on the impact of considering molecule-solvent interaction when computing molecular/atomin-a-molecule QM properties of AQM molecules. However, the analysis of the non-electrostatic part of solvation energy due to molecule-solvent interaction E nelec in conformers contained in AQM-sol can also be crucial for having a better understanding of the solvation effect on structure-property and property-property relationships of large molecules. As an example, Fig. (a)