Solvent distributions, solvent orientations and specific hydration regions around 1-adamantyl chloride and adamantane in aqueous solution

► Water distributions and orientations around 1-adamantyl chloride and adamantane. ► Hydration numbers around 1-adamantyl chloride and adamantane. ► Two high probability regions of hydration around 1-adamantyl chloride. ► CH⋯O interaction is enhanced by Cl substitution of hydrophobic skeleton. ► Hydrophobic hydration of 1-adamantyl chloride.