GENERAL INFO
| Title: | /CRN_T c228 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/334767 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | C6H12 |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.479131 |
| C1 | C3 | 1.461334 |
| C2 | C7 | 1.522730 |
| C2 | C11 | 1.518157 |
| C2 | C15 | 1.522792 |
| C3 | H4 | 1.102750 |
| C3 | H6 | 1.104060 |
| C3 | H5 | 1.102720 |
| C7 | H10 | 1.099211 |
| C7 | H8 | 1.100845 |
| C7 | H9 | 1.100272 |
| C11 | H12 | 1.098948 |
| C11 | H13 | 1.098936 |
| C11 | H14 | 1.100158 |
| C15 | H18 | 1.099092 |
| C15 | H17 | 1.100718 |
| C15 | H16 | 1.099948 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -617756.9998884324 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -617756.99988843 | Eh |
| Nuclear Repulsion | NaN |
Report data
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