We also examine radial distribution functions (RDFs) between the three nitrogen atoms of CV and the and oxygen atoms of the surrounding methanol molecules, as well as the counterion along the QM/MM trajectory in methanol (see Fig. ). Along the 24 ps trajectory of CV with the counterion in methanol, the oxygen atoms are located closer to the nitrogen atoms of the CV molecule compared to the N -Cl -distance (see Fig. ) and (c)), which indicates a mostly screened interaction between CV with the counterion. There is also a noticeable imbalance between the number of O atoms of nearest neighbor methanol molecules with respect to different N atoms of CV. One of the nitrogen atoms is found to have on average more neighboring oxygen atoms along the entire MD trajectory, meaning that the electrostatic interaction stabilizes more of a positive charge located around that particular N atom. An analogous solvation of the CV molecule occurs for the trajectory without the counterion (Fig. ), with a symmetry-broken local solvent environment being stabilized over the entire trajectory length of 24 ps. The RDFs reveal a relatively long-lived symmetry-broken configuration for CV in methanol, that is caused by an imbalance in local solvent environment around the three aryl rings.