GENERAL INFO
| Title: | benchmark_PBE0_def2-TZVP_irc_point_67 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324904 |
| 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 | 1.468637 |
| C1 | H2 | 1.096326 |
| C1 | H19 | 1.093635 |
| C1 | C3 | 1.610113 |
| C3 | H4 | 1.094014 |
| C3 | H16 | 1.094309 |
| C3 | C5 | 1.522834 |
| C5 | H21 | 1.090582 |
| C5 | C6 | 1.344093 |
| C6 | C7 | 1.495573 |
| C6 | H15 | 1.093139 |
| C7 | C10 | 1.562521 |
| C7 | H8 | 1.094851 |
| C7 | H9 | 1.095347 |
| C10 | C13 | 1.582331 |
| C10 | H12 | 1.093521 |
| C10 | H11 | 1.095817 |
| C13 | H17 | 1.092030 |
| C13 | H20 | 1.111462 |
| C13 | C14 | 1.452982 |
| C14 | H18 | 1.094798 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.05096976 | Eh |
| Nuclear Repulsion | 379.68820234 | Eh |
| Electronic Energy | -691.73917210 | Eh |
| One Electron Energy | -1160.43670786 | Eh |
| Two Electron Energy | 468.69753575 | Eh |
| Potential Energy | -622.20625658 | Eh |
| Kinetic Energy | 310.15528681 | Eh |
| Virial Ratio | 2.00611204 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.40603 | -0.93626 | -0.53022 |
| y | 1.97897 | -0.74721 | 1.23176 |
| z | 0.15738 | -0.28089 | -0.12351 |
| μ [Debye] | 3.42306 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.05096976 | Eh |
| Final Single Point Energy | -312.05096976 | |
| Nuclear Repulsion | 379.68820234 | Eh |
Report data
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