Water Molecule's Electrostatic Potential Surface

The electrostatic potential (EP) surface shows regions on the outer surface of the molecule where an excess of negative charge (orange-to-red) or excess of positive charge (blue) exist. The shape of the surface is defined by the electron density. Thus, the local EP values are "painted" onto the density surface.

Red zones are near lone pairs or pi-bonds. Blue zones are near partially-positive atoms such as a H in a polar bond.

 

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Theory: B3LYP; basis: 6-31G(d,p);  solvation: SMD.