Table 4.
Methylacetate (MAS) dipole moments and interactions with water.
| Dipole_moment | QM | C27 | C36 | |||
|---|---|---|---|---|---|---|
| X | −1.37 | −2.38 | −1.56 | |||
| Y | −0.92 | 0.30 | −1.02 | |||
| Z | 0.00 | 0.00 | 0.00 | |||
| X/Y ratio | 1.48 | −7.83 | 1.52 | |||
| Total | 1.65 | 2.40 | 1.86 | |||
| MAS-water interactions | ||||||
|---|---|---|---|---|---|---|
| Interaction Energy, kcal/mol | Distance, Å | |||||
| QM | C27 | C36 | QM | C27 | C36 | |
| 1) C=O..HOH, along C=O bond, out-of-plane | ||||||
| −5.15 | −5.83 | −6.71 | 2.08 | 1.78 | 1.75 | |
| 2) C=O..HOH, 120° towards methyl, in-plane | ||||||
| −6.63 | −6.55 | −6.92 | 2.03 | 1.78 | 1.76 | |
| 3) C=O..HOH, 120° towards ester O, in-plane | ||||||
| −3.15 | −3.25 | −3.53 | 2.64 | 2.54 | 2.53 | |
| 4) O (ester)…HOH, out-of-plane | ||||||
| −3.79 | −2.71 | −4.19 | 2.11 | 1.99 | 1.77 | |
| Average difference | 0.10 | −0.66 | ||||
| RMS difference | 0.63 | 0.52 | ||||
| Average absolute error | 0.49 | 0.66 | ||||