GENERAL INFO
| Title: | benchmark_M06-2X_cc-pVTZ_irc_point_124 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324632 |
| 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 | 1.549620 |
| C1 | H2 | 1.093147 |
| C1 | H19 | 1.093036 |
| C1 | C3 | 1.552759 |
| C3 | C5 | 1.515124 |
| C3 | H16 | 1.093413 |
| C3 | H4 | 1.090350 |
| C5 | H21 | 1.090590 |
| C5 | C6 | 1.384158 |
| C6 | C7 | 1.499755 |
| C6 | H15 | 1.089021 |
| C7 | C10 | 1.567526 |
| C7 | H8 | 1.095355 |
| C7 | H9 | 1.092920 |
| C10 | C13 | 1.540485 |
| C10 | H11 | 1.095700 |
| C10 | H12 | 1.093021 |
| C13 | H17 | 1.095342 |
| C13 | H20 | 1.098627 |
| C13 | C14 | 1.506506 |
| C14 | H18 | 1.093383 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.31959594 | Eh |
| Nuclear Repulsion | 387.54035739 | Eh |
| Electronic Energy | -699.85995332 | Eh |
| One Electron Energy | -1175.58827201 | Eh |
| Two Electron Energy | 475.72831869 | Eh |
| Potential Energy | -622.37112113 | Eh |
| Kinetic Energy | 310.05152520 | Eh |
| Virial Ratio | 2.00731514 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55616 | -0.71488 | -0.15872 |
| y | 1.83094 | -1.91594 | -0.08501 |
| z | 0.23448 | -0.40464 | -0.17016 |
| μ [Debye] | 0.62969 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.31959594 | Eh |
| Final Single Point Energy | -312.31959594 | |
| Nuclear Repulsion | 387.54035739 | Eh |
Report data
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