In considering a program like Spartan that has the capability to screen conformers based on bond rotation and relative energy through a graphical user interface, the ensemble of structures generated should provide a more guided inquiry into the effect of rotamers on predicting logPtol/w than through analyzing 5000 structures generated through MD simulations, which will appear more random even though the conformations would be affected by the force field dynamics. Note that the structures generated via Spartan are done in the gas phase and thus are independent of solute-solvent interactions. Therefore, with the ensemble of structures, the same 3D structures were considered with only a change in the implicit solvent when calculating the PBE/cc-pVTZ energy. With the energies of each structure in the ensemble, a heat map (Figure ) can be generated. A heat map matrix of predicted logPtol/w values provides more information into which rotamers are likely to be more soluble in water or toluene while the histogram can show the overall distribution of predicted logPtol/w values. Figure shows that for 5, the predicted logPtol/w value can vary by up to 8 logPtol/w units based on the choice of rotamer. Since the same structures were used with the only change being the implicit solvent chosen to generate the heat map, there are symmetry elements present evidenced by a partitioning of the heat map based on lighter (yellow) and darker (purple) colors.