GENERAL INFO
| Title: | benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_76 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325280 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.489145 |
| C1 | H2 | 1.095831 |
| C1 | H19 | 1.095255 |
| C1 | C3 | 1.575597 |
| C3 | H4 | 1.093682 |
| C3 | H16 | 1.094822 |
| C3 | C5 | 1.522337 |
| C5 | H21 | 1.091187 |
| C5 | C6 | 1.351000 |
| C6 | C7 | 1.493560 |
| C6 | H15 | 1.091705 |
| C7 | C10 | 1.563078 |
| C7 | H8 | 1.094948 |
| C7 | H9 | 1.095203 |
| C10 | H12 | 1.093717 |
| C10 | H11 | 1.096177 |
| C10 | C13 | 1.576938 |
| C13 | H17 | 1.092723 |
| C13 | H20 | 1.109094 |
| C13 | C14 | 1.457803 |
| C14 | H18 | 1.094760 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.23189848 | Eh |
| Nuclear Repulsion | 380.49775986 | Eh |
| Electronic Energy | -692.72965834 | Eh |
| One Electron Energy | -1162.05194655 | Eh |
| Two Electron Energy | 469.32228821 | Eh |
| Potential Energy | -622.75769656 | Eh |
| Kinetic Energy | 310.52579808 | Eh |
| Virial Ratio | 2.00549423 | |
| Dispersion correction | -0.036599764 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.48161 | -0.87867 | -0.39705 |
| y | 1.94384 | -0.98137 | 0.96247 |
| z | 0.14602 | -0.26836 | -0.12234 |
| μ [Debye] | 2.66461 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.23189848 | Eh |
| Final Single Point Energy | -312.26849824 | |
| Nuclear Repulsion | 380.49775986 | Eh |
| Dispersion correction | -0.036599764 | Eh |
Report data
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