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

Table 4

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

CAM-B3LYP
Molecule	HOMO	LUMO	SOMO
Astaxanthin	−5.78	−1.68	−3.84	1.16	1.04	1.56	2.16
β-Cryptoxanthin	−5.62	−1.40	−3.71	1.13	1.14	1.60	2.31
Fucoxanthin	−5.90	−1.56	−3.94	1.21	1.17	1.68	2.37
Myxol	−5.48	−1.63	−3.97	1.16	1.16	1.64	2.34
Siphonaxanthin	−5.86	−1.67	−4.05	1.24	1.19	1.71	2.38
Siphonein	−5.90	−1.62	−4.04	1.22	1.19	1.71	2.41
Zeaxanthin	−5.60	−1.42	−3.74	1.13	1.14	1.61	2.31
LC-ωHPBE
Astaxanthin	−6.96	−0.91	−5.01	2.20	1.99	2.97	4.10
β-Cryptoxanthin	−6.83	−0.66	−4.91	2.14	2.11	3.00	4.25
Fucoxanthin	−7.10	−0.79	−5.14	2.23	2.16	3.11	4.35
Myxol	−6.69	−0.89	−5.19	2.22	2.18	3.11	4.31
Siphonaxanthin	−7.06	−0.89	−5.26	2.28	2.21	3.17	4.37
Siphonein	−7.11	−0.85	−5.27	2.25	2.22	3.16	4.42
Zeaxanthin	−6.81	−0.68	−4.94	2.15	2.12	3.02	4.26
MN12SX
Astaxanthin	−4.81	−3.08	−3.09	0.01	0.00	0.01	0.01
β-Cryptoxanthin	−4.61	−2.76	−2.79	0.01	0.01	0.01	0.03
Fucoxanthin	−4.89	−2.96	−2.98	0.01	0.01	0.02	0.02
Myxol	−4.50	−2.99	−3.03	0.01	0.02	0.02	0.04
Siphonaxanthin	−4.86	−3.06	−3.09	0.02	0.01	0.02	0.03
Siphonein	−4.90	−3.02	−3.04	0.01	0.01	0.02	0.02
Zeaxanthin	−4.58	−2.79	−2.82	0.01	0.02	0.02	0.03
N12SX
Astaxanthin	−4.58	−2.89	−2.93	0.05	0.02	0.06	0.04
β-Cryptoxanthin	−4.37	−2.56	−2.65	0.04	0.04	0.06	0.09
Fucoxanthin	−4.66	−2.78	−2.85	0.05	0.04	0.07	0.08
Myxol	−4.27	−2.79	−2.89	0.05	0.06	0.0	0.10
Siphonaxanthin	−4.63	−2.87	−2.96	0.06	0.05	0.08	0.09
Siphonein	−4.66	−2.83	−2.92	0.07	0.05	0.07	0.08
Zeaxanthin	−4.35	−2.59	−2.69	0.04	0.05	0.06	0.10
ωB97XD
Astaxanthin	−6.33	−1.23	−4.37	1.6453	1.51	2.25	3.13
β-Cryptoxanthin	−6.18	−0.952	−4.24	1.6049	1.62	2.28	3.28
Fucoxanthin	−6.47	−1.11	−4.48	1.6977	1.66	2.37	3.37
Myxol	−6.05	−1.18	−4.50	1.6387	1.64	2.32	3.32
Siphonaxanthin	−6.43	−1.21	−4.59	1.7358	1.67	2.41	3.38
Siphonein	−6.47	−1.17	−4.58	1.7136	1.68	2.40	3.41
Zeaxanthin	−6.16	−0.97	−4.26	1.6148	1.62	2.29	3.29