Table 2. Results of IFST Calculations on Bulk Water and the Six Solutesa.
| thermodynamic quantity (kcal/mol) | bulk water | acetamide | benzene | isobutane | methane | methanol | N-methylacetamide |
|---|---|---|---|---|---|---|---|
| –TSsw trans | 0.1 | 3.7 | 4.7 | 4.6 | 2.3 | 3.1 | 4.5 |
| –TSsw orient | 0.8 | 2.9 | 2.7 | 2.4 | 1.6 | 2.5 | 3.2 |
| –TΔSww trans | 0.1 | –0.4 | –0.5 | –0.4 | –0.4 | –0.4 | –0.6 |
| –TΔSww orient | 0.1 | 1.2 | 1.9 | 1.8 | 0.9 | 1.3 | 1.6 |
| –TΔS trans | 0.1 | 3.3 | 4.1 | 4.1 | 2.0 | 2.7 | 3.9 |
| –TΔS orient | 0.8 | 4.1 | 4.6 | 4.2 | 2.6 | 3.8 | 4.8 |
| –TΔSIFST | 1.0 | 7.4 | 8.8 | 8.3 | 4.5 | 6.5 | 8.6 |
| Esw | 0.0 | –29.4 | –15.8 | –9.8 | –3.6 | –19.7 | –29.1 |
| ΔEww | 0.2 | 14.8 | 8.3 | 4.8 | 1.2 | 9.7 | 14.2 |
| ΔEIFST | 0.2 | –14.7 | –7.4 | –5.1 | –2.5 | –10.0 | –14.9 |
| ΔGIFST | 1.2 | –7.2 | 1.3 | 3.2 | 2.1 | –3.4 | –6.2 |
a
The calculated IFST quantities for bulk water and the six solutes from the 100 ns simulations. The total translational and orientational contributions are the sums of the solute–water and water–water terms.