GENERAL INFO
| Title: | /CRN_T c282 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/334995 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | C6H10O |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.201794 |
| C2 | C6 | 1.497879 |
| C2 | C3 | 1.489008 |
| C3 | C4 | 1.496316 |
| C3 | C14 | 1.494975 |
| C3 | C10 | 1.493743 |
| C4 | H5 | 1.092424 |
| C4 | C10 | 1.476210 |
| C4 | H12 | 1.092348 |
| C6 | H8 | 1.095982 |
| C6 | H9 | 1.096667 |
| C6 | H7 | 1.099891 |
| C10 | H13 | 1.092428 |
| C10 | H11 | 1.092237 |
| C14 | H17 | 1.098428 |
| C14 | H16 | 1.098416 |
| C14 | H15 | 1.097674 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -812128.0257167799 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -812128.02571678 | Eh |
| Nuclear Repulsion | NaN |
Report data
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