TABLE 3.

Statistics of DFT based molecular descriptors of selected EO components.

Compound	Total energy (E γ) (in eV)	Molecular dipole moment (debye)	EHOMO	ELUMO	HOMO/LUMO gap (ΔE)	Absolute hardness (η)	Global softness (σ)	Electronegativity (χ)	Chemical potential (μ)	Electrophilicity index (ω)
α-Terpinene	−10631.09	0.49	−5.23	−0.26	4.97	2.49	0.20	−2.75	2.75	1.52
Carvacrol	−12645.87	1.45	−5.75	0.19	5.94	2.97	0.17	−2.78	2.78	1.30
Caryophyllene	−15945.58	0.35	−5.95	0.53	6.48	3.24	0.15	−2.71	2.71	1.13
Cuminal	−12612.99	3.84	−6.83	−1.59	5.24	2.62	0.19	−4.21	4.21	3.39
Eugenol	−14658.45	1.50	−5.72	0.08	5.80	2.90	0.17	−2.82	2.82	1.37
Menthol	−12744.29	1.50	−6.90	2.01	8.91	4.45	0.11	−2.44	2.44	0.67
Myrtanol	−12710.09	1.64	−6.91	1.89	8.80	4.40	0.11	−2.51	2.51	0.72
Pinocarveol	−12676.80	1.70	−6.88	−1.50	5.38	3.48	0.14	−3.15	3.15	2.71
Sylvestrene	−10630.83	0.35	−6.13	0.77	6.91	3.45	0.14	−2.68	2.68	1.04
Thymol	−12645.82	1.45	−5.72	0.18	5.90	2.95	0.17	−2.77	2.77	1.30
Zingiberene	−15835.79	0.37	−7.96	3.89	11.86	5.93	0.08	−2.04	2.04	0.35