The efficacy of specific molecular acceptors in photovoltaic devices is determined by their chemical composition. Multiscale computations are required to protect investigation design and, as a result, efforts and money are saved. Using multiscale computer simulations, the influence of sp2-hybridized nitrogen substitutions at the interior or outer location of the internal center, carbonyl group, and terminating group of specific molecular acceptors is explored. The electronic behavior is studied using quantum molecular modeling. End-capping with nitrogen has greatly reduced the energy of electron rearrangement. The transfer integral plus excited state behavior shows a significant difference. Nitrogen alteration at the terminating group location, on the other hand, is an effective approach to boost electronic conductivity. The characteristics of the acceptor with their composites with 2,2'-((4-heptyl-4,9,9-trihexyl-4,9-dihydro-s-indaceno[1,2-b:5,6-b']dithiophene-2,7-diyl)bis(methanylylidene)bis(3-oxo-2,3-dihydro-1H-indene-1-yl-2-ylidene)dimalononitrile (IDIC) donor are also investigated using molecular dynamics. To investigate the mixing of specified specific molecular acceptors is determined. According to the radial distribution function, idic4 has a tighter packing alongside IDIC3 and IDIC4. Nitrogen modification at end capping has been discovered by all analyses.