The title compound of (Z)-3-(4-fluorophenyl)-1-(1H-imidazol-1-yl)prop-2-en-1-one have been synthesized and characterized by spectroscopic techniques. Density functional theory calculations at B3LYP/6-31+G(d) level of theory were performed for geometric parameters, NLO activity and frontier molecular orbital analyses of synthesized compounds. Frontier molecular orbitals (FMOs) investigation of synthesized molecule was performed for evaluation of kinetic stability. The dipole moment and first hyperpolarizabilities of the studied compounds indicate that the compound is a good candidate of nonlinear optical materials. 34FIPO compounds were screened in vitro for antimicrobial activity against three bacterial and three fungal strains and showed promising results.