GENERAL INFO
| Title: | /CRN_T c307 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/335179 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | C6H10O2 |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | O2 | 1.412885 |
| O1 | C3 | 1.408847 |
| O2 | C4 | 1.409020 |
| C3 | C13 | 1.494377 |
| C3 | C9 | 1.476765 |
| C3 | C4 | 1.476587 |
| C4 | C13 | 1.494440 |
| C4 | C15 | 1.476917 |
| C5 | H8 | 1.098931 |
| C5 | H6 | 1.098976 |
| C5 | H7 | 1.099196 |
| C5 | C13 | 1.493272 |
| C9 | H12 | 1.096474 |
| C9 | H10 | 1.099308 |
| C9 | H11 | 1.097538 |
| C13 | H14 | 1.096086 |
| C15 | H18 | 1.096576 |
| C15 | H16 | 1.097615 |
| C15 | H17 | 1.099439 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1009014.9700630171 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -1.00901497006302E6 | Eh |
| Nuclear Repulsion | NaN |
Report data
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