Theoretical density functional analysis with experimental, electronic properties, and NBO analysis on (RS) 3-(-3, 5-Dichlorophenyl)-5-methyl-5-vinyloxazolidine2,4‑dione

A molecule (RS)-3-(-3, 5-Dichlorophenyl)-5-methyl-5-vinyloxazolidine-2,4‑dione (RSDMVD) is registered as a non-systemic fungicide of the dicarboximide group for both fruits and vegetables. In this present work of quantum chemical calculations, we have performed optimized molecular structure, natural bond orbitals (NBO) analysis, and Mulliken charges using Density Functional Theory (DFT/B3LYP) method with 6–311++G(d, p) basis set. The HOMO-LUMO energies show the chemical reactivity and stability of the RSDMVD compound. Topological parameters are studied using Atom In Molecule(AIM) analysis. The Molecular Electrostatic Potential (MEP) is an essential tool in predicting various biological activities. Reduced Density Gradient(RDG) and sign (λ2) ρ function were computed using Multiwfn Program.