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Tioconazole (TCZ), an antifungal medication of the imidazole class has been investigated by experimental FT-IR, FT-Raman, UV–vis and NMR spectroscopy. The optimized molecular geometry and vibrational wave numbers were calculated by DFT/B3LYP/6–311++G(d, p). The detailed vibrational assignments were made by Potential Energy Distribution. The electrophilic and nucleophilic reactive sites were studied using MEP surface. The NBO analysis has been done to describe various hyper-conjugative interactions responsible for the stabilization of the molecule. The 1H NMR chemical shifts were calculated by GIAO method and these matched well with the experimental results, indicating the accuracy of calculation method. TD-DFT calculations have been performed to determine several electronic properties like excitation energies, oscillator strengths, wavelengths and HOMO-LUMO energies. The lipophilicity and aqueous solubility of the compound have been predicted by ALOGPS method. The log P value for TCZ approaches that this compound is less recommended for oral administration. Docking studies have been made to predict the binding orientation, affinity and antifungal activity of the compound. [ABSTRACT FROM AUTHOR]