To quantify the bond length change of interfacial bonds, which requires the explicit presence of water, and we assuming the electrostatic interaction between the solvent and the solute need to be described by the implicit solvent model. That motives we used the hybrid solvation models. Such hybrid explicit/continuum solvation models are often used in the cases where first solvation shell is considered. Different from the proposed organic-water clusters involving three H2O molecules, the structural configurations for DFT-D3 computing bond relaxation upon the THF and DMSO being hydrated by 2H2O molecules adapt to the Polarizable Continuum model. They were fully optimized associated with frequency calculations to ensure they are minimum on the potential surface.