Synthesis, Crystal Structure, and Theoretical Studies of N-(4-((4-chlorobenzyl)oxy)phenyl)-4- (trifluoromethyl)pyrimidin-2-amine

Table 4

Total energy and frontier orbital energy.

	DFT	HF
𝐸total/Hartree^b	−1692.951	−1685.229
𝐸HOMO/Hartree	−0.200	−0.287
𝐸LUMO/Hartree	−0.058	0.088
Δ𝐸^a/Hartree	0.142	0.375

^aΔ𝐸=𝐸_LUMO−𝐸_HOMO.   
^b1 Hartree = 4.35974417 × 10⁻¹⁸ J = 27.2113845 ev.