Table 1. Water Molecule Multipole Moments Centered on Oxygen: From Experiment, Common Rigid Models, Liquid Phase Quantum Calculations, and OPC Model (This Work).
| model | μ [D] | Q0 [DÅ] | QT [DÅ] | Ω0 [DÅ2] | ΩT [DÅ2] |
|---|---|---|---|---|---|
| EXP (liquid)45 | 2.5–3 | NA | NA | NA | NA |
| SPC/E | 2.35 | 0.00 | 2.04 | –1.57 | 1.96 |
| TIP3P | 2.35 | 0.23 | 1.72 | –1.21 | 1.68 |
| TIP4P/Ew | 2.32 | 0.21 | 2.16 | –1.53 | 2.11 |
| TIP5P | 2.29 | 0.13 | 1.56 | –1.01 | 0.59 |
| AIMD147 | 2.95 | 0.18 | 3.27 | NA | NA |
| AIMD246 | 2.43 | 0.10 | 2.72 | NA | NA |
| QM/4MM36 | 2.49 | 0.13 | 2.93 | –1.73 | 2.09 |
| QM/4TIP5P36 | 2.69 | 0.26 | 2.95 | –1.70 | 2.08 |
| QM/230TIP5P43 | 2.55 | 0.20 | 2.81 | –1.52 | 2.05 |
| OPC | 2.48 | 0.20 | 2.3 | -1.484 | 2.068 |