For 4HMS, we find that the octacoordinated complex is thermodynamically stable at room temperature and in the presence of solvent molecules, with all four hydroxamate groups enclosing the ion. These results highlight the importance of both specific solvation of water molecules and the orientation of the hydroxamate groups relative to the Zr 4+ in stabilizing the Zr 4+ -4HMS complex. We believe that these molecular insights informed by computational studies, offer important design principles that could motivate and guide the experimental search for better Zirconium chelators.