This method was applied to calculate the solvation energies for multiple molecules and ions as a benchmark work. Comparing with the SMD method, a popular continuum solvation model, and experimental values, we demonstrated that our hybrid method was able to produce reasonable solvation energies, which suggests our model is able to capture the solute-solvent interactions underlying the solvation process. With this hybrid model, we also investigated the influence of the solvent on a prototype S N 2 reaction involving the nucleophilic attack of a chloride ion on methyl chloride in solution. The calculated reaction pathway profile shows excellent agreement with the experimentally observed energy barrier estimated from kinetic experiments. Through analysis of the simulation results, a comprehensive characterization of the solvent structure along the reaction coordinate is obtained, as well as valuable insight into the nature of solvation effects on the reaction.