GENERAL INFO
| Title: | /CRN_E ts1044 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/335779 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | C2H4O3 |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H9 | 1.251724 |
| O1 | C2 | 1.478553 |
| O1 | H8 | 0.977213 |
| C2 | O3 | 1.542759 |
| C2 | C5 | 1.509696 |
| O3 | H9 | 1.201103 |
| O3 | O4 | 1.407799 |
| O4 | C5 | 1.429351 |
| C5 | H7 | 1.099993 |
| C5 | H6 | 1.102950 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -797061.5031656668 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -797061.50316567 | Eh |
| Nuclear Repulsion | NaN |
Report data
This HTML file
