Due to the symmetry of the MOI, four potential locations for the solvent relative to the MOI were initially identified. Each system was optimized using the B3LYP functional with the aug-cc-pVTZ and def2-TZVP 21 basis sets, as well as the B3LYP-D3BJ/aug-cc-pVTZ 22 functional using Orca 6.0. Structural information was obtained from the B3LYP/aug-cc-pVTZ optimized systems, as it has been shown that this combination is well equipped to describe dipole moments. Natural Bond Orbital (NBO) analysis was completed on each system. For natural atomic charge analysis and bond order information see the supporting information. The Conformer-Rotamer Ensemble Sampling Tool (CREST) of Grimme was applied to each system, to ensure that all chemically viable structures were accounted for.