When compared to DLPNO-CCSD(T) binding energies, each of the tested dispersion correction models gave results within the limit of chemical accuracy within one another. Thus, for future solvation-shell sampling studies of similar systems, we would recommend including of long-range correlation via one of the dispersion-corrections studied here, if using GGA functionals or even if also including exact exchange. We then continued to analyse the solute-solvent and solvent-solvent binding energy interactions and geometries of water shells consisting of 17 to 20 waters, correlating the gas-phase relaxed geometry to the thermally averaged molecular densities sampled using classical MD with CHELPG-derived charges and LJ parameters from the OPLS and TIP4PEW force fields for the complex and water, respectively. Comparing to AIMD-structure from literature, we first identified that part of the cause for the more structured AIMD RDF is due to simulation-size limitations of the more costly AIMD model. To account for the rest of the AIMD/MMMD differences, we then analysed the effects of non-pairwise additive interactions within the solvation shells.