The title compound of (Z)-3-(3-bromophenyl)-1-(1H-imidazol-1-yl)prop-2-en-1-one (3PIPO) have been synthesized and characterized by spectroscopic techniques. Density functional theory calculations at B3LYP/6-311++G(d) level of theory were performed for geometric parameters, natural bond orbital (NBO) and non linear optical activity analyses of synthesized compound. Stability has been analyzed using natural bond orbital of the molecule arising from hyperconjugative interactions and charge delocalization analysis. The dipole moment and first hyperpolarizabilities of the studied compounds indicate that the compound is a good candidate of nonlinear optical materials. 3PIPO compounds were screened in vitro for antimicrobial activity against three bacterial and three fungal strains and showed promising results. Molecular docking studies reveal that title compound play a vital role in bonding and results draw us to the concluded that title compound inhibit different antimicrobial proteins and that have good biological activities.