GENERAL INFO
| Title: | benchmark_PBE0_def2-TZVP_irc_point_34 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325586 |
| 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 | 1.437684 |
| C1 | H2 | 1.093274 |
| C1 | H19 | 1.089943 |
| C1 | C3 | 1.722754 |
| C3 | H4 | 1.092545 |
| C3 | H16 | 1.090988 |
| C3 | C5 | 1.491280 |
| C5 | H21 | 1.091298 |
| C5 | C6 | 1.360214 |
| C6 | C7 | 1.506021 |
| C6 | H15 | 1.094534 |
| C7 | C10 | 1.599869 |
| C7 | H8 | 1.095573 |
| C7 | H9 | 1.092678 |
| C10 | C13 | 1.546999 |
| C10 | H12 | 1.092417 |
| C10 | H11 | 1.095157 |
| C13 | H17 | 1.105335 |
| C13 | H20 | 1.103653 |
| C13 | C14 | 1.450703 |
| C14 | H18 | 1.093710 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.02022049 | Eh |
| Nuclear Repulsion | 380.41692819 | Eh |
| Electronic Energy | -692.43714868 | Eh |
| One Electron Energy | -1161.78138672 | Eh |
| Two Electron Energy | 469.34423805 | Eh |
| Potential Energy | -622.17395563 | Eh |
| Kinetic Energy | 310.15373514 | Eh |
| Virial Ratio | 2.00601794 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.08917 | -0.81567 | -0.72649 |
| y | 0.99688 | -0.12182 | 0.87506 |
| z | 0.40664 | -0.45882 | -0.05218 |
| μ [Debye] | 2.89392 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.02022049 | Eh |
| Final Single Point Energy | -312.02022049 | |
| Nuclear Repulsion | 380.41692819 | Eh |
Report data
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