The NCI index analysis for the whole reaction path show favorable interactions throughout the reaction path. Looking at the interactions in the reactant, it is seen that the reactant with the Mn 2+ ion shows stronger attractive interactions between the O3' and P of incoming nucleotide (shown by blue surfaces) when compared to system with Mg 2+ (shown in green, which signify weak interactions) (Figure ). The nature of the electric fields in the active site was analyzed using a multipolar decomposition of the Electron Localization Function (ELF) basins for selected atoms. Significant differences in basin structures and dipole norms were observed between the two systems (Fig. ). Examining the dipole ELF basins for the reactant, transition state, and product structures, it is seen that the sum of the dipole moments for the basins between O3' and the catalytic metal is larger in the Mn²⁺ system (𝛥𝜇 𝑅𝑒𝑎𝑐𝑡𝑎𝑛𝑡(𝑀𝑛-𝑀𝑔) 𝛴(𝑂3 ′ -𝐶𝑎𝑡-𝑀𝑒𝑡𝑎𝑙) = 0.79, 𝛥𝜇 𝑇𝑆(𝑀𝑛-𝑀𝑔) 𝛴(𝑂3 ′ -𝐶𝑎𝑡-𝑀𝑒𝑡𝑎𝑙) = 0.82, 𝛥𝜇 𝑃𝑟𝑜𝑑𝑢𝑐𝑡(𝑀𝑛-𝑀𝑔) 𝛴(𝑂3 ′ -𝐶𝑎𝑡-𝑀𝑒𝑡𝑎𝑙) = 0.60) , indicating greater polarization of O3' in the system with Mn 2+ ions, suggesting a facilitation of the deprotonation step and subsequent nucleophilic attack in the presence of Mn²⁺. Additionally, the dipole orientations suggest that the electric field in the Mn²⁺ system facilitates the reaction, as evidenced by the consistent dipole moment direction for V(O3'-Mn) in both the reactant and transition state-a pattern not observed in the Mg²⁺ system. Furthermore, in the transition state, the trispynaptic V(O3'-Catalytic Metal-Pα) basin exhibits a higher population and dipole moment in the Mn²⁺ system compared to Mg²⁺ (𝛥𝜇 𝑇𝑆(𝑀𝑛-𝑀𝑔) 𝛴(𝑂3 ′ -𝐶𝑎𝑡-𝑀𝑒𝑡𝑎𝑙-𝑃𝛼) = 0.12). In the product state, the dipole moment between C3' and O3' is significantly higher in the Mg²⁺ system than in Mn²⁺.