The TITAN and TUPÃ codes were used to quantify the local electric fields (LEFs) present in the systems. Using the TUPÃ code, we quantified the evolution of LEFs for solvated cage, oxidant HM1 & entire system from whole MD simulation trajectory at 10 ps time intervals, along the reaction axis, (z-axis, Fe=O) as well as the selectivity axis (y-axis). The solvent molecules present in the 3Å vicinity of HM1 were included. The electric fields along the MD trajectory were measured using the point charge distribution included in the parameter topology file.