Research Article

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

Table 2

Global chemical reactivity indices of phytochemical constituents of the ethanolic extract of the fruits of Cucumis  sativus Linn.

Serial numberCompoundsHOMO
(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)

12,3-Dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one−5.9894−1.51304.47645.98941.51303.7512−3.75122.23820.44683.1435−534.141.8267
25-(Hydroxymethyl)-2-furancarboxaldehyde −6.3997−1.48084.91896.39971.48083.9402−3.94032.45940.40663.1563−457.725.3055
34-Hydroxy-3-methyl-2-butenyl-acetate −6.6793−0.62196.05746.67930.62193.6506−3.65063.02870.33022.2001−498.803.7023
42-(2-Methylcyclohexylidene)-hydrazinecarboxamide−4.1393−1.66462.47474.13931.66462.9019−2.90201.23730.80823.4030−1937.659.5533
5n-Hexadecanoic acid−6.9537−0.51926.43456.95370.51923.7364−3.73653.21720.31082.1697−779.254.7330
61,2-Benzenedicarboxylic acid-diisooctyl ester−5.2598−0.84074.41915.25980.84073.0502−3.05032.20950.45262.1054−553.196.0504
7Silymarin (std.)−4.9624−1.62073.34174.96241.62073.2915−3.29161.67080.59853.2422−1717.588.4093