Table 1.

Parameterization Results, RRMS, and Molecular Dipole/Quadrupole Moments of Water Fitted with Four Electrostatic Models^a

	RESP	RESP-ind	RESP- perm	RESP- perm-v	QM
		Charges/a.u.
H	0.3401	0.5182	0.7576	0.7441
O	−0.6802	−1.0365	−1.5151	−1.4882
		Permanent Dipole Moments/a.u.
H–Oa			0.0753	0.0773
O–Ha			−0.2761b	−0.2577
H–Ha				−0.0121
		RRMS
	0.2051	0.1244	0.0391	0.0404
		Dipole Moments/Debye
μ c	1.9141	1.9417	1.8668	1.8660	1.8470
	Quadrupole Moments/Debye Angstroms
Qxx d	1.0444	1.5151	1.8549	1.8803	1.8389
Qyy d	−0.1858	−0.3198	−0.2467	−0.2841	−0.2418
Qzz d	−0.8586	−1.1953	−1.6082	−1.5962	−1.5971

^aEach permanent dipole moment ${\mathit{p}}_{\text{AB}}^{\text{loc}}$ is named in the format A–B, corresponding to the CBV points from atom A to atom B.

^bNegative value indicates pointing in the reverse direction of CBV.

^cDipole moment relative to the center of mass.

^dQuadrupole moments along the principal axes.