The optimized molecular structures, conformational analyses, vibrational (IR) frequencies and their assignments, maximum electronic absorption wavelengths (gas phase and in ethanol solvent), 1H and 13C NMR chemical shift values (gas phase and in CDCl3 solvent), HOMO−LUMO analysis, molecular electrostatic potential surfaces, and nonlinear optical properties of flufenpyr (C14H9ClF4N2O4) and amipizone (C14H16ClN3O) compounds that have many biological activities have been calculated using the DFT/B3LYP, B3PW91, and HSEH1PBE methods with the 6-311G(d,p) basis set in the ground state. A comparison among the results calculated at the mentioned levels indicates that the HSEH1PBE calculations give usually greater values compared with the others in terms of vibrational frequencies, the maximum electronic absorption wavelengths, and HOMO−LUMO energy gaps of the title compounds.

中文翻译：

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DFT/B3LYP、B3PW91 和 HSEH1PBE 方法应用于氟虫腈和氨吡酮的分子结构和光谱和电子特性的比较研究

优化的分子结构、构象分析、振动 (IR) 频率及其分配、最大电子吸收波长（气相和乙醇溶剂）、1H 和 13C NMR 化学位移值（气相和 CDCl3 溶剂）、HOMO-LUMO 分析已使用 DFT/B3LYP、B3PW91 和 HSEH1PBE 方法和 6-311G(d,p) 计算了具有许多生物活性的氟虫腈 (C14H9ClF4N2O4) 和氨苯腙 (C14H16ClN3O) 化合物的分子静电势面和非线性光学性质基态设置在基态。在上述水平上计算的结果之间的比较表明，HSEH1PBE 计算在振动频率、最大电子吸收波长、