GENERAL INFO
| Title: | benchmark_PBE0_def2-TZVP_irc_point_68 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324600 |
| 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 | 1.471703 |
| C1 | H2 | 1.096372 |
| C1 | H19 | 1.093869 |
| C1 | C3 | 1.603620 |
| C3 | H4 | 1.093996 |
| C3 | H16 | 1.094432 |
| C3 | C5 | 1.523299 |
| C5 | H21 | 1.090671 |
| C5 | C6 | 1.344939 |
| C6 | C7 | 1.495229 |
| C6 | H15 | 1.092970 |
| C7 | C10 | 1.562641 |
| C7 | H8 | 1.094851 |
| C7 | H9 | 1.095368 |
| C10 | C13 | 1.582088 |
| C10 | H12 | 1.093551 |
| C10 | H11 | 1.095848 |
| C13 | H17 | 1.092106 |
| C13 | H20 | 1.111134 |
| C13 | C14 | 1.453220 |
| C14 | H18 | 1.094801 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.05172977 | Eh |
| Nuclear Repulsion | 379.76855867 | Eh |
| Electronic Energy | -691.82028844 | Eh |
| One Electron Energy | -1160.59542170 | Eh |
| Two Electron Energy | 468.77513326 | Eh |
| Potential Energy | -622.20774721 | Eh |
| Kinetic Energy | 310.15601744 | Eh |
| Virial Ratio | 2.00611212 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.41657 | -0.92695 | -0.51038 |
| y | 1.97624 | -0.77043 | 1.20581 |
| z | 0.15445 | -0.27768 | -0.12323 |
| μ [Debye] | 3.34289 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.05172977 | Eh |
| Final Single Point Energy | -312.05172977 | |
| Nuclear Repulsion | 379.76855867 | Eh |
Report data
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