GENERAL INFO
| Title: | /CRN_T c698 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/335074 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | C5H8O4 |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | O2 | 1.356472 |
| O2 | C3 | 1.232494 |
| C3 | C4 | 1.453053 |
| C3 | O8 | 1.318081 |
| C4 | H6 | 1.099393 |
| C4 | H7 | 1.094150 |
| C4 | H5 | 1.099813 |
| O8 | O9 | 1.379848 |
| O9 | C10 | 1.379895 |
| C10 | C11 | 1.318267 |
| C10 | C14 | 1.479993 |
| C11 | H13 | 1.090199 |
| C11 | H12 | 1.091079 |
| C14 | H15 | 1.095176 |
| C14 | H16 | 1.098829 |
| C14 | H17 | 1.097931 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1300225.4331538556 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -1.30022543315386E6 | Eh |
| Nuclear Repulsion | NaN |
Report data
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