Abstract The synthesis of the compound and its crystal structure having a monoclinic crystal system has been reported earlier. Optimized bond lengths and angles are showing good agreements with experimental data using DFT/B3LYP method. Energy of highest occupied molecular orbital and lowest unoccupied molecular orbital has been predicted to analyze the stabilities of compound. Crystal explorer 17.5 helps to visualize intermolecular interactions and its contributions to each interaction within molecule. The preeminence of dispersion energy component over the other components was established by interaction energy calculations and lattice energy framework analysis using same software. The molecular docking study was performed for molecule using AutoDock software.

中文翻译：

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新型 (E)-1-(4-氯苯基)-5-甲基-N'-((3-methyl-5-phenoxy-1-) 的分子结构、DFT 研究、Hirshfeld 表面分析、能量框架和分子对接研究苯基-1H-吡唑-4-基)亚甲基)-1H-1, 2, 3-三唑-4-碳酰肼

摘要 该化合物的合成及其具有单斜晶系的晶体结构已有报道。优化的键长和角度与使用 DFT/B3LYP 方法的实验数据显示出良好的一致性。预测了最高占据分子轨道和最低未占据分子轨道的能量来分析化合物的稳定性。Crystal Explorer 17.5 有助于可视化分子间相互作用及其对分子内每个相互作用的贡献。使用相同的软件通过相互作用能量计算和晶格能量框架分析建立了色散能量分量相对于其他分量的优越性。使用 AutoDock 软件对分子进行分子对接研究。