GENERAL INFO
| Title: | /CRN_T c318 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/335278 |
| 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 |
|---|---|---|
| O1 | C3 | 1.398100 |
| O1 | C2 | 1.401414 |
| C2 | C12 | 1.500765 |
| C2 | C3 | 1.460840 |
| C2 | C8 | 1.495843 |
| C3 | C16 | 1.490046 |
| C3 | H14 | 1.100562 |
| C4 | C12 | 1.508807 |
| C4 | H6 | 1.098192 |
| C4 | H7 | 1.098963 |
| C4 | H5 | 1.099707 |
| C8 | H10 | 1.098530 |
| C8 | H9 | 1.097567 |
| C8 | H11 | 1.099561 |
| C12 | H13 | 1.097940 |
| C12 | H15 | 1.101685 |
| C16 | H19 | 1.096175 |
| C16 | H18 | 1.098881 |
| C16 | H17 | 1.098829 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -815276.9489741658 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -815276.94897417 | Eh |
| Nuclear Repulsion | NaN |
Report data
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