Water
From Avogadro - Free cross-platform molecule editor
Task
Create one molecule of water, run energy minimization. Check bonds length and angle between them.
Add another molecule. Run force field energy minimization. Check bonds length on both molecules, and angles between bonds. Check how molecules are oriented one relatively to another. Calculate energy of interaction, pay attention to the role of hydrogen bonds. Measure deformation of bonds.
Solution
| Force field | Bond lenght, Å | Angle, ° |
|---|---|---|
| Ghemical | 0.95 | 109.5 |
| MMFF(s) | 0.97 | 104.0 |
| UFF | 0.96 | 104.5 |
According to Wikipedia article O-H bond length is 95.84nm and the interior H-H angle is 104.5°.
