LAUSR

Molecular structure, electronic absorption spectra, electronic and optical properties, spectroscopic characterization, molecular electrostatic potential (MEP) analysis, natural charge distribution, charge transfer analysis, and thermodynamic properties investigations of clopenthixol as an antipsychotic drug have been evaluated with density functional theory and time-dependent density functional theory (TDDFT) methods with the B3LYP hybrid functional and 6-311+G** basis set. Computational results verify that cis structure of clopenthixol is marked as an active drug. Cis structure of clopenthixol is more stable than the trans structure with a small energy difference. The nonlinear optical (NLO) properties and the chemical softness of the trans structure of clopenthixol are smaller than the cis structure, which displays that the chemical reactivity and charge transfer of the trans structure is lower than the cis structure. Charge transfer analysis of the two structures also verifies that the amount of charge...