The standard entry point for QM calculations is to draw the structure or use a SMILES string to generate a 3D model, which can then be fed into any electronic structure program to optimize with respect to each solvent. One potential issue with this approach is the use of a single input structure, as optimization algorithms would search for a local minimum and not consider the ensemble of rotamers present in any given environment. As shown for the various results involving rotamers generated via MD simulations, the results are tenuously based on the wide spread of possible logPtol/w values (Figure ). When considering all the structures generated through MD simulations, the force field parameters for the molecules were not enough to capture the subtle electronic changes of the molecules in solution to really dictate whether rotational conformations were favored in water or toluene.