GENERAL INFO
| Title: | benchmark_PBE0-D3BJ_def2-TZVP_irc_point_21 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323693 |
| 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 | 1.482496 |
| C1 | H2 | 1.093874 |
| C1 | H19 | 1.090838 |
| C1 | C3 | 1.662969 |
| C3 | H4 | 1.091854 |
| C3 | H16 | 1.093451 |
| C3 | C5 | 1.513808 |
| C5 | H21 | 1.092237 |
| C5 | C6 | 1.372631 |
| C6 | C7 | 1.505478 |
| C6 | H15 | 1.094547 |
| C7 | C10 | 1.618462 |
| C7 | H8 | 1.094780 |
| C7 | H9 | 1.091803 |
| C10 | C13 | 1.536961 |
| C10 | H12 | 1.091525 |
| C10 | H11 | 1.094938 |
| C13 | H17 | 1.244577 |
| C13 | H20 | 1.094402 |
| C13 | C14 | 1.400758 |
| C14 | H18 | 1.094465 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.01465828 | Eh |
| Nuclear Repulsion | 382.01747922 | Eh |
| Electronic Energy | -694.03213750 | Eh |
| One Electron Energy | -1164.71265702 | Eh |
| Two Electron Energy | 470.68051952 | Eh |
| Potential Energy | -622.13007660 | Eh |
| Kinetic Energy | 310.11541832 | Eh |
| Virial Ratio | 2.00612430 | |
| Dispersion correction | -0.019189340 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00435 | -0.22143 | -0.21708 |
| y | 0.25313 | 0.06264 | 0.31577 |
| z | 0.13638 | -0.16384 | -0.02746 |
| μ [Debye] | 0.97649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.01465828 | Eh |
| Final Single Point Energy | -312.03384762 | |
| Nuclear Repulsion | 382.01747922 | Eh |
| Dispersion correction | -0.019189340 | Eh |
Report data
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