GENERAL INFO
| Title: | /CRN_T c239 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/335008 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | C6H10O3 |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | O2 | 1.367241 |
| O1 | C6 | 1.403186 |
| O2 | O3 | 1.367133 |
| O3 | C9 | 1.403222 |
| C4 | C5 | 1.332246 |
| C4 | C6 | 1.496658 |
| C4 | C9 | 1.496447 |
| C5 | C12 | 1.492095 |
| C5 | C16 | 1.492004 |
| C6 | H8 | 1.105793 |
| C6 | H7 | 1.095385 |
| C9 | H10 | 1.095416 |
| C9 | H11 | 1.105886 |
| C12 | H14 | 1.100823 |
| C12 | H13 | 1.094671 |
| C12 | H15 | 1.100045 |
| C16 | H19 | 1.100562 |
| C16 | H17 | 1.094858 |
| C16 | H18 | 1.100176 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1206146.322788588 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -1.20614632278859E6 | Eh |
| Nuclear Repulsion | NaN |
Report data
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