Table 3.
Average Number of Hydrogen Bonds and Average Molecular Dipole Moments for Polar Solvents with OPLS-AA, 1.14*CM1A, and 1.27*CM5 charges
| solvent | OPLS-AA | 1.14*CM1A | 1.27*CM5 |
|---|---|---|---|
| Number of Hydrogen Bonds | |||
| acetic acid | 1.94 | 1.93 | 1.97 |
| aniline | 0.96 | 1.47 | 1.00 |
| diethylamine | 0.70 | 0.65 | 0.78 |
| ethanol | 1.92 | 1.90 | 1.96 |
| methanol | 1.94 | 1.92 | 1.98 |
| N-methylacetamide | 1.98 | 1.71 | 2.02 |
| phenol | 1.74 | 1.24 | 1.46 |
| propylamine | 1.23 | 1.50 | 1.05 |
| pyrrole | 1.60 | 1.85 | 1.80 |
| Average Dipole Moments (D) | |||
| acetic acid | 1.63 | 2.14 | 2.24 |
| aniline | 1.23 | 1.95 | 2.44 |
| benzonitrile | 3.23 | 4.90 | 5.82 |
| acetonitrile | 4.14 | 4.31 | 4.94 |
| diethylamine | 1.70 | 1.71 | 1.56 |
| N,N-dimethylacetamide | 4.71 | 4.27 | 5.22 |
| diethyl ether | 1.49 | 1.45 | 1.75 |
| methyl acetate | 1.95 | 2.25 | 2.45 |
| ethanol | 2.39 | 1.98 | 2.09 |
| ethanethiol | 2.03 | 1.97 | 2.07 |
| furan | 0.76 | 0.64 | 0.86 |
| acetone | 3.12 | 3.28 | 3.73 |
| methanol | 2.32 | 2.07 | 2.23 |
| nitroethane | 3.78 | 5.32 | 4.83 |
| N-methylacetamide | 4.11 | 3.84 | 4.92 |
| phenol | 2.02 | 1.89 | 1.92 |
| propylamine | 1.84 | 2.13 | 1.78 |
| pyridine | 2.34 | 1.79 | 2.57 |
| pyrrole | 1.90 | 1.65 | 1.99 |
| tetrahydrofuran | 2.01 | 1.85 | 2.18 |