Toward the treating of a multifunctional material, new [Cu(H2O)2(C9H8N2)2]Cl2 isomer 1 has been synthesized by solvothermal method. The single-crystal X-ray study, Hirshfeld surface analysis and computational calculation were discussed. Hydrogen bonding network within the complex enable the formation of 3D network supported by aromatic stacking interactions of quinoline rings in face-to-face and edge-to face fashions. The analysis of Hirshfeld surfaces, facilitate a comprehension of intermolecular interactions in the structure. The enrichment ratio (E) was calculated to examine the propensity of intermolecular interactions to form contacts in crystals. It shows that the favorable contacts responsible for the crystal packing are strong hydrogen bonds and stacking interactions. The reactivity descriptors for 1 such as EHOMO and ELUMO energies, ionization potential (IP), Electron affinity (EA), Mulliken electronegativity (χ) and the Absolute hardness (η) was calculated by PBE functional method with DNP basis set. The possible sites for nucleophilic and electrophilic attacks on 1 were analyzed through Fukui functions.