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Table 5 Molecular Orbital Energy (eV) (HOMO and LUMO) of betulinic acid in different solvents with SMD

From: Computational investigations of physicochemical, pharmacokinetic, toxicological properties and molecular docking of betulinic acid, a constituent of Corypha taliera (Roxb.) with Phospholipase A2 (PLA2)

Medium (dielectric constant) Molecular Orbital Energy (eV)
HOMO LUMO ∆E
Gas Phase −6.305 0.133 6.438
Water (78.3) −6.262 0.116 6.378
DMSO (46.8) −6.243 0.321 6.564
Acetonitrile (35.7) −6.244 0.321 6.565
n-Octanol (9.9) −6.241 0.201 6.441
Chloroform (4.7) −6.222 0.286 6.508
Carbon tetrachloride (2.2) −6.229 0.251 6.480