Comparative DFT Study of Phytochemical Constituents of the Fruits of Cucumis trigonus Roxb. and Cucumis sativus Linn.

Table 1

Global chemical reactivity indices of phytochemical constituents of the ethanolic extract of the fruits of Cucumis  trigonus Roxb.

Serial number	Compounds	HOMO; (eV)	LUMO; (eV)	Energy; Gap	Ionization; potential (IP); (eV)	Electron affinity (EA); (eV)	Electronegativity (); (eV)	Electrochemical potential (); (eV)	Hardness (); (eV)	Softness (); (eV)	Electrophilicity (); (eV)	Total energy; (A.U)	Dipole moment; (Debye)
1	Demeclocycline	−0.2016	−0.0763	0.1253	0.2016	0.0763	0.1389	−0.1389	0.0626	15.9630	0.1540	−1973.77	3.4142
2	Glycodeoxycholic acid	−0.0827	−0.0578	0.0249	0.0827	0.0578	0.0703	−0.0703	0.0125	80.3213	0.1982	−2054.06	9.7149
3	3,7,12-Trihydroxycoprostanic; acid	−0.2252	−0.0118	0.2134	0.2252	0.0118	0.1185	−0.1185	0.1067	9.3721	0.0658	−1424.71	2.8593
4	Chlortetracycline	−0.1069	−0.0681	0.0388	0.1069	0.0681	0.0875	−0.0875	0.0194	51.5464	0.1973	−1796.74	4.4521
5	Azafrin; methyl ester	−0.2032	−0.0606	0.1426	0.2032	0.0606	0.1319	−0.1319	0.0713	14.0252	0.1220	−1384.08	3.3121
6	Giganteumgenin N	−0.2324	−0.0047	0.2277	0.2324	0.0047	0.1186	−0.1186	0.1139	8.7835	0.0617	−1439.54	3.6557
7	Phorbol; 12,13-dihexanoate	−0.0718	−0.1406	−0.0688	0.0718	0.1406	0.1062	−0.1062	−0.0344	−29.0698	−0.1639	−1837.52	4.6762
8	Astaxanthin	−0.1916	−0.0667	0.1249	0.1916	0.0667	0.1292	−0.1292	0.0625	16.0128	0.1335	−1845.98	3.1631
9	Tetrahydrospirilloxanthin	−0.1801	−0.0509	0.1292	0.1801	0.0509	0.1155	−0.1155	0.0646	15.4799	0.1033	−1779.20	2.5202
10	Silymarin (std.)	−4.9624	−1.6207	3.3417	4.9624	1.6207	3.2915	−3.2916	1.6708	0.5985	3.2422	−1717.58	8.4093