We calculated the dipole moment, HOME -LUMO Energy for computational screening of a large number of organic compounds for the selection of the best organic electroactive compounds. Additionally, we calculate the solvation energy for selected molecules for accurate calculation of the reduction potential value with SHE electrode for application in Li-Hybrid redox flow battery. It is observed that the solvation of the electro-active compounds is proportional to their dipole moment, the extent of hydrogen bonding in the case of water as a solvent, Whereas the -CN group induces a battery voltage window for designing of new electroactive organic material. A large number of group substitutions provide a wide range of potential which can be further experimentally tasted. Further Co-substituted functional organic chain can be added for a suitable design of organic active material. Moreover, the suggestion will help to guide future research on active organic cathodic material and the designing of electroactive material for redox flow battery material.