A Cd(II) complex containing 4,4'-dimethyl-2,2'-dipyridyl (dmbpy) and nitrate (NO3-) was synthesized, and its crystal structure was determined by single crystal X-ray diffraction method. A detailed investigation on the electronic absorption spectrum was performed by the utilizing of UV-Vis spectroscopy and TD-B3LYP/LanL2DZ level. The highest occupied and lowest unoccupied molecular orbitals as well as the other molecular orbitals which are active in electronic spectrum were calculated for the Cd(II) complex. Natural bond orbital analysis was performed to provide evidences about the charge transfer interactions occurred in the Cd(II) complex. Total static dipole moment (mu), mean polarizibility (alpha) and mean first-order hyperpolarizibility (beta) parameters were calculated to evaluate nonlinear optical properties of the Cd(II) complex. Molecular docking study for the Cd(II) complex to the target DNA was performed to understand complex binding mechanisms to a therapeutic target. (C) 2019 Elsevier B.V. All rights reserved.