GENERAL INFO
| Title: | /CRN_T c621 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/335266 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | C5H10O3 |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C13 | 1.393045 |
| O1 | O2 | 1.381570 |
| O2 | C3 | 1.409678 |
| C3 | C8 | 1.502982 |
| C3 | C4 | 1.496749 |
| C3 | O12 | 1.402905 |
| C4 | H5 | 1.096519 |
| C4 | H6 | 1.096849 |
| C4 | H7 | 1.097249 |
| C8 | H10 | 1.097038 |
| C8 | H9 | 1.097127 |
| C8 | H11 | 1.097459 |
| O12 | C13 | 1.390545 |
| C13 | H18 | 1.108023 |
| C13 | C14 | 1.488591 |
| C14 | H16 | 1.096557 |
| C14 | H17 | 1.097251 |
| C14 | H15 | 1.096899 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1106608.3940758677 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -1.10660839407587E6 | Eh |
| Nuclear Repulsion | NaN |
Report data
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