GENERAL INFO
| Title: | benchmark_PBE0-D3BJ_def2-TZVP_irc_point_117 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327581 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.544397 |
| C1 | H2 | 1.093229 |
| C1 | H19 | 1.093398 |
| C1 | C3 | 1.553533 |
| C3 | C5 | 1.515891 |
| C3 | H16 | 1.093590 |
| C3 | H4 | 1.090502 |
| C5 | H21 | 1.090744 |
| C5 | C6 | 1.382988 |
| C6 | C7 | 1.495490 |
| C6 | H15 | 1.089358 |
| C7 | C10 | 1.568362 |
| C7 | H8 | 1.095224 |
| C7 | H9 | 1.093112 |
| C10 | C13 | 1.540745 |
| C10 | H11 | 1.095994 |
| C10 | H12 | 1.093155 |
| C13 | H17 | 1.095233 |
| C13 | H20 | 1.099259 |
| C13 | C14 | 1.503413 |
| C14 | H18 | 1.093422 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.09044770 | Eh |
| Nuclear Repulsion | 387.21814500 | Eh |
| Electronic Energy | -699.30859270 | Eh |
| One Electron Energy | -1175.25489176 | Eh |
| Two Electron Energy | 475.94629905 | Eh |
| Potential Energy | -622.28163937 | Eh |
| Kinetic Energy | 310.19119167 | Eh |
| Virial Ratio | 2.00612286 | |
| Dispersion correction | -0.017973400 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55281 | -0.66382 | -0.11101 |
| y | 1.84598 | -1.90293 | -0.05695 |
| z | 0.21085 | -0.37833 | -0.16748 |
| μ [Debye] | 0.53084 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.0904477 | Eh |
| Final Single Point Energy | -312.1084211 | |
| Nuclear Repulsion | 387.218145 | Eh |
| Dispersion correction | -0.017973400 | Eh |
Report data
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