Table 4.

Total energy and frontier orbital energy of two related compounds that inhibit PPO.

Energy	2o	B (Figure 1)	Flumioxazin
Etotal/Hartree b	−1152.14132348	−1351.05151151	−1242.88439254
EHOMO/Hartree	−0.23915	−0.20471	−0.22754
ELUMO/Hartree	−0.07452	−0.08244	−0.09954
ΔE a/Hartree	0.16463	0.12227	0.128
CLogP	3.07961	2.69413	2.2541
tPSA	52.98	82.52	66.92

^a: ΔE = E_LUMO-E_HOMO; ^b: 1 hartree = 2625.5 kJ mol⁻¹.