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. Author manuscript; available in PMC: 2017 Jan 6.
Published in final edited form as: J Chem Theory Comput. 2015 Aug 21;11(9):4450–4459. doi: 10.1021/acs.jctc.5b00483

Table 5.

Three lowest order multipole moments of the water molecule; the values found in explicit water models are compared to experiment (EXP) where available, and liquid phase quantum calculations (QM). Moments are computed relative to oxygen center: dipole (µ), linear (Q0) and square (QT) quadrupole, linear (Ω0) and square (ΩT) octupole.

Model µ
[D]		 Q0
[DÅ]		 QT
[DÅ]		 Ω0
[DÅ2]		 ΩT
[DÅ2]
EXP112 2.5–3 NA NA NA NA
QM113 2.55 0.20 2.81 −1.52 2.05
TIP3P90 2.35 0.23 1.72 −1.21 1.68
TIP4PEw91 2.32 0.21 2.16 −1.53 2.11
OPC92 2.48 0.20 2.3 −1.484 2.068