An organic-inorganic hybrid compound bis(benzamidinium)tetrachlorocobaltate(II) monohydrate, (C7H9N2)2[CoCl4]·H2O, was synthesized by slow evaporation at room temperature and characterized by powder and single-crystal X-ray diffraction (XRD), IR, UV-vis spectroscopies, and Hirshfeld surface analysis. Single-crystal X-ray diffraction analysis indicates that the structure consists of a succession of mixed layers formed by organic cations, inorganic anions and water molecules parallel to the (ab) plane and propagate according to the c-axis. The structure is stabilized by N-H···Cl, N-H···O, O-H···Cl hydrogen bonds, Cl···Cl and π-π interactions. The powder XRD analysis confirms the phase purity of the crystalline sample, while the composition of our phase was verified by semi-quantitative analysis EDX. The DFT calculations were performed using the B3LYP functional and 6-311 + G(2d,2p) basis set for H, C, N, Cl and LANL2DZ for Co. Comprehensive experimental and theoretical structural studies on the compound were carried out through IR and UV-visible spectroscopies. The thermal stability of the three-dimensional (3-D) network of this compound was also discussed. The in vitro antibacterial activity of the compound against different bacterial strains was evaluated. Hirshfeld surface analysis was used to show surface contours and 2-D fingerprint plots have been used to analyze intermolecular interactions.