GENERAL INFO
| Title: | /CRN_T ts806 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/334780 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | C6H12O |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.337143 |
| C1 | C6 | 1.487829 |
| C1 | C2 | 1.485321 |
| C2 | C14 | 1.419323 |
| C2 | C10 | 1.324182 |
| C3 | H4 | 1.095797 |
| C3 | H5 | 1.095120 |
| C6 | H7 | 1.099300 |
| C6 | H8 | 1.099444 |
| C6 | H9 | 1.097577 |
| C10 | H12 | 1.091719 |
| C10 | H11 | 1.091263 |
| H13 | O17 | 0.983392 |
| C14 | H16 | 1.103648 |
| O17 | H19 | 0.962931 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -814819.1309807113 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -814819.13098071 | Eh |
| Nuclear Repulsion | NaN |
Report data
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