We use a modified GA approach based on the work of Seumer et al. combined with semi-empirical quantum methods to explore a vast array of possible ligands and 3D configurations of ligands through evaluation of potential monodentate ligands based on their ability to bond to molybdenum and their effectiveness in catalyzing the first charge transfer steps of the Schrock cycle. Ligands are continuously refined through natural selection and molecular crossover and in each evolution, a pre-screening process is performed to find optimal stereoisomers and coordinating atoms for candidate ligands and molybdenum combinations. Synthetic accessibility scores are used to guide the ligand search. We present the computational framework, the selection criteria for potential catalysts, and the subsequent computational validation of discovered catalysts. This approach not only contributes to the fundamental understanding of homogeneous nitrogen fixation catalysis but also sets a precedent for the application of computational tools in sustainable organometallic catalysis development in the future.