GENERAL INFO
| Title: | /CRN_T c333 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/335151 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | C6H12 |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C7 | 1.499608 |
| C1 | C15 | 1.490259 |
| C1 | C2 | 1.493385 |
| C1 | C3 | 1.499715 |
| C2 | H17 | 1.095894 |
| C2 | C11 | 1.495458 |
| C2 | C15 | 1.489883 |
| C3 | H4 | 1.099000 |
| C3 | H6 | 1.100575 |
| C3 | H5 | 1.100658 |
| C7 | H10 | 1.100245 |
| C7 | H9 | 1.100774 |
| C7 | H8 | 1.097284 |
| C11 | H13 | 1.097700 |
| C11 | H14 | 1.099501 |
| C11 | H12 | 1.099741 |
| C15 | H18 | 1.094138 |
| C15 | H16 | 1.093227 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -618029.9051339744 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -618029.90513397 | Eh |
| Nuclear Repulsion | NaN |
Report data
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