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 (), 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 (−7.50 kcal/mol) protein.

中文翻译：

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4-氯-N-(2, 6-二氯亚苄基)苯甲酰肼的合成、溶剂化效应、光谱、化学反应性、拓扑分析和生物学评价


作为苯甲酰肼衍生物，所考虑的分子在制药工业中非常重要。在本文中，合成了一种新型化合物，并采用 FT-IR、UV-Vis 和 NMR 技术等理论和实验表征进行了比较。量子模拟研究 (DFT) 已针对更高的基组 B3LYP/6–311++G(d,p) 进行了讨论。对 4-氯-N-(2,6-二氯亚苄基)苯甲酰肼 (4CNB) 进行了分子振动分配、化学和电子特性。通过更高的基组通过密度函数理论（DFT）计算势能面、几何优化、波数和电子结构稳定性。分子的光谱特征与观察到的光谱相关。分析了DMSO、氯仿、水和甲醇等不同溶剂的前线轨道理论（FMO’s）化学性质和电子空穴激发分析（D指数、Δr指数、t指数和激发态）。研究了 DOS 和轨道重叠函数。进行并讨论了结构的稳定性、不同溶剂的亲电和亲核攻击、通过NBO进行的分子内分析、分子静电势(MEP)和局部描述符如Fukui函数()、拓扑分析。通过 Auto-dock 软件进行分子对接研究，以确定抗真菌和抗菌抑制剂之间相互作用的信息，以免观察到 (-7.50 kcal/mol) 蛋白质的结合能。