The prepared Electroactive compound library contains thousands of molecules for analysis of a huge library less computation cost method MOPAC and AM1 quantum mechanical methods using Gaussian 09 software , . MOPAC with AM1 Open-source software that resembles an efficient and accurate quantum method was implemented to calculate HOMO and LUMO energy orbital energy with their dipole moments. Further, the selected candidate based on homo Lumo energy as a lead descriptor selected organic material which shows promising results in the AM1 semiempirical method calculation of its electrochemical properties further analyzed by high-level quantum model density functional theory , The computations, including geometry optimizations, frequency analyses, and electronic structure computations, were performed at the B3LYP-D3 level of theory , , , , and the diffusion function is added to get better accuracy in the case of pie-pie stacking system, with the 6-31++G (d, p) basis set as implemented in the Gaussian 09 package. The dielectric constant was set at 37.78 for the DMA solvent. the mixture of geometry optimization and calculation of solvation energy was done using the CPCM model - The lumo energy is proportional to the reduction potential value of the organic electroactive compound. From the above analysis, it seems that the presence of functional group -CN increases the reduction potential value, with having a suitable Homo Lumo energy gap resulting in better electronic charge distribution. The functional group -SO3H increases the solubility factor by great times. The solubility of the material in water greatly depends on the extent of hydrogen bonding whereas in the case of the organic solvent the pi-pi stacking interaction is primarily responsible for its solubility. The above analysis is done using DMA as a solvent there is a linear relation between solvation energy and its dipole moment factor. computational scheme of low-and high-stage strategies, may be beneficial for destiny explorations of the considerable chemical area of quinone-primarily based cathode substances for Li-Hybrid redox flow batteries. It also observed that the presence of an electron-withdrawing group especially -F increases the ring planarity. Combining both the -SO3H and -CN the organic molecule for a redox flow battery can be designed by using suitable cheap starting material Naphthalene which can further oxidize and be tuned with a suitable functional group for better efficacy and solubility. Additionally linking a suitable inker to the functional organic unit can also increase the solubility and also the electrochemical properties can be tunable.