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The structures of three di-ortho-substituted halogenated biphenyls have been revisited for their optimized geometry and other quantum chemical investigations. The X-ray data, in conjunction with quantum chemical investigations, reveals some interesting results. The Hirshfeld surface analysis helps visualize various intermolecular interactions and the energy frameworks dwell further on the dominant interaction energy component for each structure. To study the inhibitory behaviour of each biphenyl against Cytochrome-P450-14alpha-sterol demethylase fungal enzyme (PDB code: 1EA1), the results of molecular docking studies suggest that the di-ortho-substituted halogenated biphenyls may be regarded as effective and efficient antifungal drugs.

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