GENERAL INFO
| Title: | /CRN_T c2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/334846 |
| 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 | C3 | 1.493919 |
| C1 | C7 | 1.494004 |
| C1 | C2 | 1.336665 |
| C2 | C11 | 1.493920 |
| C2 | C15 | 1.494003 |
| C3 | H5 | 1.101079 |
| C3 | H6 | 1.101079 |
| C3 | H4 | 1.094083 |
| C7 | H10 | 1.101069 |
| C7 | H8 | 1.094101 |
| C7 | H9 | 1.101069 |
| C11 | H13 | 1.101080 |
| C11 | H14 | 1.101080 |
| C11 | H12 | 1.094083 |
| C15 | H18 | 1.101069 |
| C15 | H16 | 1.094101 |
| C15 | H17 | 1.101069 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -618059.1609260999 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -618059.1609261 | Eh |
| Nuclear Repulsion | NaN |
Report data
This HTML file
