GENERAL INFO
| Title: | /CRN_T c63 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/335216 |
| 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 | H5 | 0.962711 |
| O1 | C4 | 1.393501 |
| C2 | C3 | 1.336143 |
| C2 | C8 | 1.491823 |
| C2 | C4 | 1.507119 |
| C3 | C16 | 1.493476 |
| C3 | C12 | 1.491875 |
| C4 | H7 | 1.105950 |
| C4 | H6 | 1.102427 |
| C8 | H11 | 1.101462 |
| C8 | H9 | 1.094532 |
| C8 | H10 | 1.101135 |
| C12 | H13 | 1.094499 |
| C12 | H15 | 1.100461 |
| C12 | H14 | 1.101080 |
| C16 | H17 | 1.094315 |
| C16 | H18 | 1.100739 |
| C16 | H19 | 1.101342 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -815291.586545301 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -815291.5865453 | Eh |
| Nuclear Repulsion | NaN |
Report data
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