Molecules	E_tot	∆E_tot	E_HOMO	E_LUMO	∆E	μ_Pot	η	S	ω	μ_D
Artemisinin	−603,134.92	43,861.91	−7.11	−1.17	5.94	−4.14	2.97	0.34	2.89	4.16
Quinine	−650,590.45	−3593.62	−5.88	−1.77	4.12	−3.83	2.06	0.49	3.55	2.19
A	−670,914.89	−23,918.06	−10.31	−0.98	9.33	−5.65	4.66	0.21	3.42	5.84
B	−670,914.89	−23,918.06	−10.31	−0.98	9.33	−5.65	4.66	0.21	3.42	5.84
C	−720,262.50	−73,265.67	−10.24	−1.03	9.21	−5.64	4.61	0.22	3.45	3.82
D	−658,442.22	−11,445.39	−9.83	−1.32	8.52	−5.57	4.26	0.24	3.65	2.96
E	−875,520.64	−228,523.81	−10.22	−0.80	9.42	−5.51	4.71	0.21	3.23	2.38
F	−794,289.96	−147,293.13	−8.83	−0.90	7.93	−4.87	3.96	0.25	2.99	5.48
G	−720,261.98	−73,265.15	−9.94	−0.90	9.04	−5.42	4.52	0.22	3.25	6.38
H	−900,039.00	−253,042.17	−9.27	−1.28	7.99	−5.27	3.99	0.25	3.48	2.40
J	−658,430.01	−11,433.18	−9.92	−0.99	8.93	−5.46	4.47	0.22	3.33	8.49
K	−646,996.83	0.00	−10.87	−0.81	10.06	−5.84	5.03	0.20	3.39	5.57
L	−742,792.15	−95,795.32	−8.88	−1.04	7.84	−4.96	3.92	0.26	3.14	5.77
M	−718,125.41	−71,128.58	−10.06	−1.02	9.05	−5.54	4.52	0.22	3.39	4.74
N	−695,592.75	−48,595.92	−9.79	−1.43	8.36	−5.61	4.18	0.24	3.76	2.77
O	−888,038.08	−241,041.25	−10.36	−0.62	9.74	−5.49	4.87	0.21	3.09	4.79