In this present work, structural, wave functional and electronic properties of 3-{(E)-[-(3,4-dichlorophenyl)imino]methyl}benzene-1,2-diol are investigated by utilizing Gaussian 16W density functional theory tool. Optimized geometrical properties, wave functional properties like, localized orbital locators, electron localization functions and reduced density gradient are examined in aqueous phase. Band gap energies with solvation effect are calculated from HOMO-LUMO orbital’s with different solvent molecules. Reactive sites are identified from MEP analysis in various solutions. Excited energies are calculated using TD-DFT method in different polar and non polar liquids. Intra molecular and intermolecular interactions are studied by NBO method to explain the charge transfer within the molecules. Spectroscopic (IR and Raman) wave numbers for headline compound are predicted computationally in monomer and dimer form. Moreover, adsorption, metabolism, excretion, distribution with toxicity are computed. Finally, to find biological and anticancer activities of title compound molecular docking study is performed.

在本工作中，利用高斯16W密度泛函理论工具研究了3-{（E）-[-（-（3,4-二氯苯基）亚氨基]甲基}苯-1,2-二醇的结构，波函数和电子性质。在水相中检查了优化的几何特性，波功能特性（如局部轨道定位器，电子定位功能和减小的密度梯度）。具有溶剂化作用的带隙能量是根据具有不同溶剂分子的HOMO-LUMO轨道计算得到的。通过各种解决方案中的MEP分析可以确定反应部位。在不同极性和非极性液体中，使用TD-DFT方法计算出激发能。通过NBO方法研究了分子内和分子间的相互作用，以解释分子内的电荷转移。标题化合物的光谱（IR和拉曼）波数以单体和二聚体形式进行计算预测。此外，还计算了吸附，代谢，排泄，毒性分布。最后，为寻找标题化合物的生物和抗癌活性进行了分子对接研究。