As such, the active species of P411 is an analog of the hydroxo-iron(IV) Cpd II intermediate in native P450s, having two singly occupied * orbitals, which here acts as an H-abstractor. Thus, QM/MM mechanistic studies provide us the strong energetic and electronic evidence in favor of our proposed pathway and reveal a native P450-like mechanism despite the absence of a Cpd Ilike species.