Taking advantage of semi-empirical quantum chemistry methods allowed us to obtain a large sample set of the reductive elimination step of the C-N coupling reaction with the [Cu(C8PhenMe6)I] catalyst, using a hybrid QM/MM molecular dynamics approach. Since the amount of generated data, alongside the very high dimensionality, makes the reaction difficult to interpret by visual analysis, statistical methods and machine learning techniques were used to extract chemically relevant information from the dataset.