GENERAL INFO
| Title: | benchmark_M06-2X_cc-pVTZ_irc_point_88 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324645 |
| 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 | 1.504474 |
| C1 | H2 | 1.094410 |
| C1 | H19 | 1.096091 |
| C1 | C3 | 1.562096 |
| C3 | C5 | 1.518013 |
| C3 | H16 | 1.094709 |
| C3 | H4 | 1.092852 |
| C5 | H21 | 1.091605 |
| C5 | C6 | 1.359777 |
| C6 | C7 | 1.492692 |
| C6 | H15 | 1.090384 |
| C7 | C10 | 1.564441 |
| C7 | H8 | 1.095130 |
| C7 | H9 | 1.094476 |
| C10 | H12 | 1.093663 |
| C10 | H11 | 1.096562 |
| C10 | C13 | 1.564098 |
| C13 | H17 | 1.093645 |
| C13 | H20 | 1.106828 |
| C13 | C14 | 1.468049 |
| C14 | H18 | 1.094051 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.29626145 | Eh |
| Nuclear Repulsion | 382.04193197 | Eh |
| Electronic Energy | -694.33819342 | Eh |
| One Electron Energy | -1164.77398135 | Eh |
| Two Electron Energy | 470.43578793 | Eh |
| Potential Energy | -622.31035388 | Eh |
| Kinetic Energy | 310.01409244 | Eh |
| Virial Ratio | 2.00736150 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.53854 | -0.88001 | -0.34147 |
| y | 1.89250 | -1.16884 | 0.72366 |
| z | 0.15437 | -0.29174 | -0.13737 |
| μ [Debye] | 2.06364 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.29626145 | Eh |
| Final Single Point Energy | -312.29626145 | |
| Nuclear Repulsion | 382.04193197 | Eh |
Report data
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