In the present work, we present a computational study on hydrated [Fe(bpy) 3 ] 2+ in its LS and HS states utilizing DFT calculations and classical MD simulations. Our aim is twofold: i) to evaluate the role of long-range dispersion and its correction in DFT for noncovalent solute-solvent (water) interactions, and ii) to analyse the hydration structure of LS and HS [Fe(bpy) 3 ] 2+ and the governing solute-solvent and solvent-solvent interactions including many-body effects. Our strategy for achieving this is to start from quantifying the simplest possible solvent-interactions, namely within bimolecular complex-water (hetero)dimer geometries. From there, we incrementally expand the system sizes to larger clusters, and finally water-networks that encompass the entire complex (shells), which we compare to the liquid-phase averaged solvation shell structure.