. Author manuscript; available in PMC: 2023 Jun 15.

Published in final edited form as: J Chem Theory Comput. 2022 May 10;18(6):3654–3670. doi: 10.1021/acs.jctc.2c00230

Table 6.

Parameterization Results, RRMS, and Molecular Dipole/Quadrupole Moments of Dimethyl Phosphate (DMP) Fitted with Three Electrostatic Models^a

	RESP	RESP-ind	RESP-perm	QM
		Charges/a.u.
P	1.1047	0.5525	−0.4188
O1 (O=)	−0.7411	−0.6776	−0.3424
O2 (−O−)	−0.4399	−0.4920	−0.1201
C	0.0553	0.0987	−0.2107
H	0.0244	0.0982	0.1276
		RRMS
	0.0196	0.0161	0.0117
	Dipole Moments/Debye
μ	2.4333	2.4494	2.4635	2.5559
	Quadrupole Moments/Debye Angstroms
Q_xx	9.2617	7.5526	8.3254	9.0420
Q_yy	−3.5225	−2.8853	−3.4178	−3.6665
Q_zz	−5.7392	−4.6673	−4.9076	−5.3755

See Table 1 for notation.