The main purpose of the present investigation is the study of therapeutically effect of Zotepine in schizophrenia disease treatment. In first step, the molecular structure of the said compound is optimized using density functional theory (DFT) technique by B3LYP functional method at 6-311++G(d,p) level of theory. Then the electronic properties of the title molecule are calculated using frontier molecular orbitals (FMOs) theory. The global reactivity indices show the molecule has high stability and can react with both nucleophiles and electrophiles. In overall, Zotepine shows low reactivity against the biomolecules. Finally, the molecular docking studies indicate the Zotepine-D2R complex formation is mainly carried out by the residues Phe 437, His 442, Ser 433, Phe 433 and Leu 441 using steric interactions. تفاصيل المقالة