GENERAL INFO
| Title: | benchmark_PBE0-D3BJ_def2-TZVP_irc_point_91 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324780 |
| 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 | 1.507708 |
| C1 | H2 | 1.094150 |
| C1 | H19 | 1.096072 |
| C1 | C3 | 1.560287 |
| C3 | C5 | 1.516980 |
| C3 | H16 | 1.094630 |
| C3 | H4 | 1.092603 |
| C5 | H21 | 1.091641 |
| C5 | C6 | 1.362050 |
| C6 | C7 | 1.492606 |
| C6 | H15 | 1.090165 |
| C7 | C10 | 1.564995 |
| C7 | H8 | 1.095157 |
| C7 | H9 | 1.094277 |
| C10 | H12 | 1.093601 |
| C10 | H11 | 1.096599 |
| C10 | C13 | 1.560775 |
| C13 | H17 | 1.093862 |
| C13 | H20 | 1.106210 |
| C13 | C14 | 1.471036 |
| C14 | H18 | 1.093781 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.07127226 | Eh |
| Nuclear Repulsion | 382.50927024 | Eh |
| Electronic Energy | -694.58054250 | Eh |
| One Electron Energy | -1166.00272407 | Eh |
| Two Electron Energy | 471.42218157 | Eh |
| Potential Energy | -622.23240912 | Eh |
| Kinetic Energy | 310.16113687 | Eh |
| Virial Ratio | 2.00615853 | |
| Dispersion correction | -0.018906940 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.54736 | -0.82926 | -0.28190 |
| y | 1.88215 | -1.31767 | 0.56448 |
| z | 0.15866 | -0.28505 | -0.12638 |
| μ [Debye] | 1.63561 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.07127226 | Eh |
| Final Single Point Energy | -312.0901792 | |
| Nuclear Repulsion | 382.50927024 | Eh |
| Dispersion correction | -0.018906940 | Eh |
Report data
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