Biological, Electronic, NLO, NBO, TDDFT and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide

Biological Electronic, Optical Properties, and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are studied by using a combination of DFT/B3LYP method and 6311G (d, p) basis set. Optimized parameters of the title molecule are wellmatched with the experiments. The NLO properties of 1benzyl4formyl1Hpyrrole 3carboxamide have been examined with the help of Polarizability and HyperPolarizability. The electronic properties of 1benzyl4formyl1Hpyrrole 3carboxamide are described with the help of HOMO, LUMO composition. The UV spectra suggest that a strong excitation line occurs at 2.03 eV (160 nm) due to H2→LUMO (30%). NBO analysis shows that hyper conjugative interaction energy has higher value during LP→ π*, π→ π* transitions. Several biological activities are calculated by PASS software. Docking of the molecule is performed with 5P4Q protein and FF score is 1051.65A.U.