GENERAL INFO
| Title: | /CRN_E ts1207 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/336849 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | CH4O3 |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H8 | 1.253029 |
| O1 | H3 | 1.276494 |
| O1 | H2 | 0.968226 |
| H3 | O5 | 1.126633 |
| O4 | O5 | 1.536659 |
| O4 | C6 | 1.246375 |
| O4 | H7 | 0.991171 |
| C6 | H8 | 1.347822 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -697130.7705612561 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -697130.77056126 | Eh |
| Nuclear Repulsion | NaN |
Report data
This HTML file
