GENERAL INFO
| Title: | benchmark_PBE0-D3BJ_def2-TZVP_irc_point_54 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324417 |
| 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 | 1.421355 |
| C1 | H2 | 1.093063 |
| C1 | H19 | 1.089737 |
| C1 | C3 | 1.744313 |
| C3 | H4 | 1.092517 |
| C3 | H16 | 1.091156 |
| C3 | C5 | 1.494008 |
| C5 | H21 | 1.089274 |
| C5 | C6 | 1.342432 |
| C6 | C7 | 1.501273 |
| C6 | H15 | 1.094571 |
| C7 | C10 | 1.563097 |
| C7 | H8 | 1.095158 |
| C7 | H9 | 1.093877 |
| C10 | C13 | 1.571349 |
| C10 | H12 | 1.093262 |
| C10 | H11 | 1.095728 |
| C13 | H17 | 1.092398 |
| C13 | H20 | 1.113462 |
| C13 | C14 | 1.463325 |
| C14 | H18 | 1.093887 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.04184459 | Eh |
| Nuclear Repulsion | 379.05764057 | Eh |
| Electronic Energy | -691.09948515 | Eh |
| One Electron Energy | -1159.19565053 | Eh |
| Two Electron Energy | 468.09616537 | Eh |
| Potential Energy | -622.20961449 | Eh |
| Kinetic Energy | 310.16776990 | Eh |
| Virial Ratio | 2.00604213 | |
| Dispersion correction | -0.018884055 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.25106 | -1.06244 | -0.81138 |
| y | 1.90253 | -0.66013 | 1.24241 |
| z | 0.26897 | -0.39971 | -0.13075 |
| μ [Debye] | 3.78635 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.04184459 | Eh |
| Final Single Point Energy | -312.06072864 | |
| Nuclear Repulsion | 379.05764057 | Eh |
| Dispersion correction | -0.018884055 | Eh |
Report data
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