Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors

Table 3

HOMO, LUMO, and SOMO orbital energies (in eV) and the KID-related descriptors obtained with the five density functionals, the Def2TZVP basis set, and ethanol as the solvent.

CAM-B3LYP
Molecule	HOMO	LUMO	SOMO
Astaxanthin	−5.78	−1.68	−3.77	1.12	1.01	1.51	2.09
β-Cryptoxanthin	−5.61	−1.39	−3.62	1.09	1.10	1.55	2.23
Fucoxanthin	−5.90	−1.55	−3.83	1.16	1.12	1.62	2.28
Myxol	−5.47	−1.63	−3.89	1.12	1.12	1.58	2.26
Siphonaxanthin	−5.86	−1.66	−3.95	1.19	1.14	1.65	2.29
Siphonein	−5.90	−1.61	−3.92	1.18	1.14	1.64	2.31
Zeaxanthin	−5.59	−1.42	−3.65	1.10	1.10	1.55	2.23
LC-ωHPBE
Astaxanthin	−6.96	−0.90	−4.92	2.16	1.96	2.91	4.02
β-Cryptoxanthin	−6.82	−0.65	−4.82	2.10	2.07	2.95	4.17
Fucoxanthin	−7.10	−0.78	−5.01	2.19	2.10	3.04	4.23
Myxol	−6.68	−0.88	−5.10	2.18	2.14	3.05	4.22
Siphonaxanthin	−7.06	−0.88	−5.13	2.24	2.15	3.10	4.25
Siphonein	−7.10	−0.83	−5.13	2.21	2.16	3.09	4.30
Zeaxanthin	−6.80	−0.67	−4.85	2.11	2.08	2.96	4.17
MN12SX
Astaxanthin	−4.81	−3.07	−3.02	0.02	0.03	0.03	0.06
β-Cryptoxanthin	−4.60	−2.75	−2.70	0.03	0.02	0.04	0.04
Fucoxanthin	−4.89	−2.95	−2.89	0.03	0.03	0.04	0.06
Myxol	−4.49	−2.98	−2.95	0.03	0.02	0.03	0.03
Siphonaxanthin	−4.85	−3.05	−3.00	0.02	0.03	0.04	0.05
Siphonein	−4.89	−3.00	−2.94	0.03	0.03	0.04	0.06
Zeaxanthin	−4.57	−2.78	−2.74	0.03	0.02	0.03	0.04
N12SX
Astaxanthin	−4.58	−2.88	−2.86	0.02	0.01	0.02	0.02
β-Cryptoxanthin	−4.36	−2.55	−2.57	0.00	0.01	0.01	0.02
Fucoxanthin	−4.66	−2.76	−2.76	0.02	0.00	0.01	0.01
Myxol	−4.26	−2.78	−2.81	0.01	0.02	0.02	0.03
Siphonaxanthin	−4.62	−2.87	−2.87	0.02	0.01	0.02	0.01
Siphonein	−4.65	−2.82	−2.81	0.02	0.00	0.02	0.00
Zeaxanthin	−4.34	−2.58	−2.61	0.00	0.02	0.02	0.02
ωB97XD
Astaxanthin	−6.33	−1.22	−4.29	1.61	1.48	2.18	0.25
β-Cryptoxanthin	−6.17	−0.94	−4.15	1.57	1.58	2.22	3.201
Fucoxanthin	−6.47	−1.10	−4.37	1.66	1.61	2.31	3.27
Myxol	−6.04	−1.17	−4.41	1.60	1.60	2.26	3.24
Siphonaxanthin	−6.43	−1.20	−4.49	1.69	1.63	2.35	3.28
Siphonein	−6.47	−1.15	−4.46	1.67	1.63	2.34	3.31
Zeaxanthin	−6.15	−0.97	−4.18	1.58	1.58	2.23	3.21