GENERAL INFO
| Title: | /CRN_E ts1039 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/336685 |
| 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 |
|---|---|---|
| H1 | O5 | 1.090932 |
| O3 | O4 | 1.379977 |
| O3 | H8 | 0.975285 |
| O4 | C6 | 1.280795 |
| O5 | C6 | 1.245051 |
| C6 | H7 | 1.379795 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -697302.1490816247 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -697302.14908162 | Eh |
| Nuclear Repulsion | NaN |
Report data
This HTML file
