GENERAL INFO
| Title: | benchmark_B3LYP-D3BJ_def2-TZVP_irc_point_78 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327522 |
| 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 | 1.492236 |
| C1 | H2 | 1.095579 |
| C1 | H19 | 1.095495 |
| C1 | C3 | 1.572183 |
| C3 | H4 | 1.093571 |
| C3 | H16 | 1.094834 |
| C3 | C5 | 1.521652 |
| C5 | H21 | 1.091282 |
| C5 | C6 | 1.352432 |
| C6 | C7 | 1.493326 |
| C6 | H15 | 1.091434 |
| C7 | C10 | 1.563195 |
| C7 | H8 | 1.094982 |
| C7 | H9 | 1.095103 |
| C10 | H12 | 1.093734 |
| C10 | H11 | 1.096260 |
| C10 | C13 | 1.575024 |
| C13 | H17 | 1.092873 |
| C13 | H20 | 1.108704 |
| C13 | C14 | 1.459319 |
| C14 | H18 | 1.094699 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.23333703 | Eh |
| Nuclear Repulsion | 380.71557919 | Eh |
| Electronic Energy | -692.94891622 | Eh |
| One Electron Energy | -1162.48210841 | Eh |
| Two Electron Energy | 469.53319219 | Eh |
| Potential Energy | -622.75964527 | Eh |
| Kinetic Energy | 310.52630824 | Eh |
| Virial Ratio | 2.00549721 | |
| Dispersion correction | -0.036627113 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.49383 | -0.87246 | -0.37863 |
| y | 1.93479 | -1.02728 | 0.90751 |
| z | 0.14621 | -0.26877 | -0.12257 |
| μ [Debye] | 2.51878 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.23333703 | Eh |
| Final Single Point Energy | -312.26996414 | |
| Nuclear Repulsion | 380.71557919 | Eh |
| Dispersion correction | -0.036627113 | Eh |
Report data
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