Table 3.
Molecular pair interaction total energy (Etot) and energies partitioned into electrostatic (Eele), polarization (Epol), dispersion (Edis) and repulsion (Erep) contributions (kJ/mol) for individual compounds. Percentage contributions of individual attractive interaction energies to total energies are given in brackets.
| Compound | Eele | Epol | Edis | Erep | Etot | Elatt | PixelC |
|---|---|---|---|---|---|---|---|
| Do4OH | −151.99 (44.5%) | −24.79 (7.3%) | −164.97 (48.2%) | 148.81 | −192.94 | −192 | −188.7 |
| Do5OH | −80.01 (31.5%) | −13.39 (5.3%) | −161.39 (63.2%) | 97.39 | −157.40 | −193 | −215.2 |
| Do6OH I | −150.09 (44.9%) | −23.45 (7.2%) | −160.96 (47.9%) | 146.22 | −188.29 | −208 | −205.2 |
| Do6OH II | −77.48 (35.3%) | −12.13 (5.2%) | −129.08 (59.5%) | 90.16 | −128.53 | −194 | −200.7 |