In both the water models (OPC and SPC/E) dipole moment due to the waters of the QM zone, get decreased from RC to TS. This decrement of dipole moment is 0.13 debye and 0.31 debye in OPC and SPC/E water models, respectively. Considering the stabilization energy ΔELEF = 4.8 (LEF) (μ) cos θ (where LEF is the local electric field, μ is the dipole moment and θ is the angle between LEF vector and μ vector), the change in dipole moment can significantly affect the total stabilization of the state. In a positively charged polar environment of CYP450OleT due to the OPC water model, an increase in the dipole moment stabilizes the TS and we get lower activation energy. On the other hand, a decrease in the dipole moment of TS in CYP450BSβ destabilizes the TS vis-à-vis