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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