A suitable single crystal of Co(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate, formulated as C30H38N4O14Co,(I). According to experimental data, the complex can be characterized in the solid state as mononuclear, with a distorted octahedral stereochemistry. The distorted octahedral stereochemistry adopted by the complex was further confirmed by the x-ray structure analysis of current study, which consists of a six-coordinate Co atom in a distorted octahedral environment constructed from two N atoms and four O atoms. The title compound which has been characterized by IR, UV, and single crystal X-ray diffraction analysis at 296K crystallizes in the monoclinic space group C 2/c with a = 27.9402(15) angstrom, b = 8.6005(3)angstrom, c = 14.7921(9)angstrom, alpha = 90 degrees, beta = 108.849(4)degrees, and gamma = 90 degrees, Z = 4. The molecular structure and geometry have also been optimized using B3LYP density functional theory method employing the 6-31G (d) basis set. The molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, nonlinear optical properties (NLO), and natural bond analysis (NBO) for the title molecule are also described from the computational process.