Reflecting on the peculiarly high dipole moments achieved with a single THF molecule at the nh1 and nh1nh1 ′ positions relative to water, future exploration with multiple solvent molecules might be merited. For synthesizing organic frameworks or other macromolecules using the MOI or MOI-like subunits, understanding the impact of solvent position might prove beneficial. Finally, it is noteworthy that no THF system, including the SMD model, was able to predict a dipole moment for the MOI within the proposed experimental error.