A CDFT-Based Computational Peptidology (CDFT-CP) Study of the Chemical Reactivity and Bioactivity of the Marine-Derived Alternaramide Cyclopentadepsipeptide

Table 3

HOMO, LUMO, and SOMO energies, HOMO-LUMO gap, and the KID descriptors (all in eV) for the alternaramide marine cyclopentadepsipeptide.

DF	HOMO	LUMO	SOMO	HL gap				SL
BLYP	−5.31	−1.42	−0.78	3.89	0.29	0.41	0.50	0.63
PBE	−5.51	−1.62	−1.02	3.89	0.29	0.38	0.48	0.60
B3LYP	−6.63	−0.80	−1.12	5.83	0.21	0.16	0.26	0.32
PBE0	−6.93	−0.63	−1.33	6.30	0.35	0.36	0.51	0.70
LC-BLYP	−9.52	1.92	−2.48	11.44	2.76	2.18	3.52	4.40
LC-PBE	−9.78	1.68	−2.75	11.47	2.77	2.20	3.54	4.43
CAM-B3LYP	−8.11	0.64	−2.48	8.75	1.47	1.55	2.14	3.12
LC-HPBE	−9.47	1.72	−2.59	11.19	2.64	2.14	3.40	4.31
B97XD	−8.11	0.64	−2.48	8.75	1.47	1.55	2.14	3.12
RSX-PBE	−9.73	1.65	−2.74	11.38	2.72	2.18	3.48	4.39
RSX-PBE0	−9.73	1.70	−2.73	11.43	2.77	2.19	3.54	4.43
RSX-PBE0-1/3	−9.74	1.72	−2.73	11.46	2.80	2.20	3.57	4.45
MN12SX	−6.72	−1.03	−1.02	5.69	0.01	0.01	0.01	0.02