GENERAL INFO
| Title: | benchmark_M06-2X_cc-pVTZ_irc_point_96 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327137 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( m062x ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.513181 |
| C1 | H2 | 1.093824 |
| C1 | H19 | 1.095856 |
| C1 | C3 | 1.557963 |
| C3 | C5 | 1.515468 |
| C3 | H16 | 1.094471 |
| C3 | H4 | 1.092166 |
| C5 | H21 | 1.091628 |
| C5 | C6 | 1.365904 |
| C6 | C7 | 1.492522 |
| C6 | H15 | 1.089892 |
| C7 | C10 | 1.566020 |
| C7 | H8 | 1.095183 |
| C7 | H9 | 1.093957 |
| C10 | H12 | 1.093473 |
| C10 | H11 | 1.096608 |
| C10 | C13 | 1.555492 |
| C13 | H17 | 1.094192 |
| C13 | H20 | 1.105073 |
| C13 | C14 | 1.476435 |
| C14 | H18 | 1.093321 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.30369665 | Eh |
| Nuclear Repulsion | 383.34782729 | Eh |
| Electronic Energy | -695.65152394 | Eh |
| One Electron Energy | -1167.34550570 | Eh |
| Two Electron Energy | 471.69398176 | Eh |
| Potential Energy | -622.32251692 | Eh |
| Kinetic Energy | 310.01882027 | Eh |
| Virial Ratio | 2.00737012 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55763 | -0.82604 | -0.26841 |
| y | 1.86855 | -1.39768 | 0.47086 |
| z | 0.16693 | -0.30671 | -0.13978 |
| μ [Debye] | 1.42271 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.30369665 | Eh |
| Final Single Point Energy | -312.30369665 | |
| Nuclear Repulsion | 383.34782729 | Eh |
Report data
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