Synthesis, solvation effects, spectroscopic, chemical reactivity, topological analysis and biological evaluation of 4-chloro-N-(2, 6-dichlorobenzylidene) benzohydrazide

•Synthesized, experimental and theoretical characterizations of 4CNB were performed.•FMO’s, electronic properties, MEP map for different solvents elucidated.•NBO, Fukui function, Topology analyses (ELF, LOL) were estimated.•In silico analysis with different protein targets were examined. Being of the benzohyrazide derivatives, the molecule in consideration is quite significant in the pharmaceutical industry. In the present article, a novel compound has been synthesized and compared between the theoretical and experimental characterization such as FT-IR, UV–Vis and NMR techniques were employed. The quantum simulation studies (DFT) have been discussed for a higher basis set as B3LYP/6–311++G(d,p). Molecular vibrational assignments, chemical and electronic characteristics of 4-chloro-N -(2,6-dichlorobenzylidene) benzohydrazide (4CNB) were performed. The potential energy surface, geometrical optimization, wave numbers, and electronic structure stability were calculated by density function theory (DFT) through a higher basis set. The spectral characterizations of the molecule have been correlated with the observed spectrum. The chemical property of frontier orbital theory (FMO’s) and electron-hole excitation analysis (D-index, Δr index,t index and excited states) for the different solvents such as DMSO, Chloroform, water and methanol were analysed. The DOS and orbital overlap functions were investigated. The stability of the structure, electrophilic and nucleophilic attacks for the different solvents, intra molecular analysis through NBO,molecular electrostatic potential(MEP) and local descriptors such as Fukui function (f+, f-, f0), topological analyses were performed and discussed. Molecular docking studies were performed by Auto-dock software to establish the information about the interactions between the antifungal and antibacterial inhibitor and lest binding energy is observed for Candida glabrata (−7.50 kcal/mol) protein.