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

Table 2

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

CAM-B3LYP
Molecule	HOMO	LUMO	SOMO
Astaxanthin	−5.78	−1.68	−3.79	1.14	1.02	1.52	2.11
β-Cryptoxanthin	−5.61	−1.39	−3.65	1.10	1.11	1.57	2.26
Fucoxanthin	−5.90	−1.56	−3.88	1.18	1.14	1.64	2.32
Myxol	−5.48	−1.63	−3.92	1.13	1.13	1.60	2.29
Siphonaxanthin	−5.86	−1.67	−3.99	1.21	1.16	1.68	2.32
Siphonein	−5.90	−1.62	−3.97	1.19	1.17	1.67	2.35
Zeaxanthin	−5.59	−1.42	−3.68	1.11	1.12	1.57	2.26
LC-ωHPBE
Astaxanthin	−6.76	−0.91	−4.95	2.17	1.97	2.93	4.05
β-Cryptoxanthin	−6.82	−0.65	−4.85	2.11	2.08	2.97	4.20
Fucoxanthin	−7.10	−0.79	−5.07	2.20	2.24	3.06	4.28
Myxol	−6.69	−0.88	−5.13	2.20	2.15	3.07	4.25
Siphonaxanthin	−7.06	−0.89	−5.19	2.25	2.18	3.13	4.30
Siphonein	−7.10	−0.85	−5.20	2.22	2.18	3.12	4.35
Zeaxanthin	−6.81	−0.67	−4.88	2.13	2.09	2.98	4.20
MN12SX
Astaxanthin	−4.82	−3.08	−3.05	0.01	0.02	0.02	0.03
β-Cryptoxanthin	−4.60	−2.75	−2.73	0.02	0.01	0.02	0.02
Fucoxanthin	−4.89	−2.96	−2.93	0.01	0.02	0.00	0.03
Myxol	−4.50	−2.98	−2.97	0.01	0.00	0.01	0.01
Siphonaxanthin	−4.86	−3.06	−3.04	0.01	0.01	0.02	0.02
Siphonein	−4.90	−3.02	−2.99	0.01	0.01	0.02	0.03
Zeaxanthin	−4.58	−2.79	−2.77	0.02	0.01	0.02	0.02
N12SX
Astaxanthin	−4.58	−2.89	−2.89	0.03	0.00	0.03	0.00
β-Cryptoxanthin	−4.36	−2.56	−2.60	0.01	0.02	0.03	0.04
Fucoxanthin	−4.66	−2.78	−2.80	0.03	0.01	0.03	0.02
Myxol	−4.26	−2.78	−2.84	0.03	0.03	0.04	0.06
Siphonaxanthin	−4.63	−2.87	−2.91	0.03	0.03	0.04	0.04
Siphonein	−4.66	−2.83	−2.86	0.03	0.02	0.04	0.03
Zeaxanthin	−4.34	−2.58	−2.63	0.02	0.03	0.03	0.05
ωB97XD
Astaxanthin	−6.34	−1.23	−4.32	1.62	1.49	2.20	3.09
β-Cryptoxanthin	−6.17	−0.95	−4.18	1.58	1.59	2.24	3.23
Fucoxanthin	−6.47	−1.11	−4.42	1.67	1.63	2.33	3.31
Myxol	−6.04	−1.18	−4.44	1.61	1.61	2.28	3.27
Siphonaxanthin	−6.43	−1.21	−4.53	1.71	1.65	2.37	3.32
Siphonein	−6.47	−1.17	−4.52	1.69	1.65	2.30	3.35
Zeaxanthin	−6.16	−0.97	−4.21	1.60	1.60	2.25	3.24