GENERAL INFO
| Title: | /CRN_T c60 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/334961 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | C6H10O2 |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | O2 | 1.394566 |
| O2 | C3 | 1.464538 |
| O2 | C5 | 1.425901 |
| C3 | C4 | 1.484829 |
| C3 | C5 | 1.454351 |
| C3 | C8 | 1.489480 |
| C4 | C12 | 1.485761 |
| C4 | C16 | 1.323070 |
| C5 | H6 | 1.092438 |
| C5 | H7 | 1.093359 |
| C8 | H10 | 1.097292 |
| C8 | H9 | 1.097870 |
| C8 | H11 | 1.097277 |
| C12 | H13 | 1.100523 |
| C12 | H14 | 1.096604 |
| C12 | H15 | 1.100152 |
| C16 | H18 | 1.092740 |
| C16 | H17 | 1.093265 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1008887.9668770746 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -1.00888796687707E6 | Eh |
| Nuclear Repulsion | NaN |
Report data
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