This study utilizes a novel green chemistry method to synthesize aryl-substituted dihydropyrimidone derivatives (P1-P7), with structural information determined through various analytical techniques, including IR, ¹H-NMR, HPLC, GCMS, and CHNS elemental analysis. The photophysical properties of the synthesized molecules were assessed using the DFT-B3LYP-6-31G(d) basis set within the Gaussian-09w software. The molecule P1 shows the highest bandgap of 4.497eV. The GCRD parameters reveal the high electrophilic behavior of P4 and P5. The general findings derived from the GCRD parameter indicate that the synthesized molecules exhibit a pronounced reactivity. Furthermore, the synthesized molecules were evaluated for antibacterial and antifungal activities, demonstrating that P4 and P5 exhibit heightened reactivity against S. typhi, E. coli, A. niger, and C. albicans.