GENERAL INFO
| Title: | /CRN_E c1695 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/336386 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | CH3O2 |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O5 | 1.366788 |
| C1 | H3 | 1.097049 |
| C1 | H2 | 1.096039 |
| C1 | O4 | 1.427160 |
| O4 | O5 | 1.413461 |
| O4 | H6 | 0.999834 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -498147.9053460432 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -498147.90534604 | Eh |
| Nuclear Repulsion | NaN |
Report data
This HTML file
