GENERAL INFO
| Title: | benchmark_PBE0_def2-TZVP_irc_point_119 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327602 |
| 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 | 1.546952 |
| C1 | H2 | 1.093215 |
| C1 | H19 | 1.093215 |
| C1 | C3 | 1.553262 |
| C3 | C5 | 1.515967 |
| C3 | H16 | 1.093555 |
| C3 | H4 | 1.090455 |
| C5 | H21 | 1.090683 |
| C5 | C6 | 1.383779 |
| C6 | C7 | 1.496998 |
| C6 | H15 | 1.089255 |
| C7 | C10 | 1.567833 |
| C7 | H8 | 1.095292 |
| C7 | H9 | 1.093073 |
| C10 | C13 | 1.540565 |
| C10 | H11 | 1.095923 |
| C10 | H12 | 1.093144 |
| C13 | H17 | 1.095271 |
| C13 | H20 | 1.098890 |
| C13 | C14 | 1.504855 |
| C14 | H18 | 1.093436 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.09086054 | Eh |
| Nuclear Repulsion | 387.38781538 | Eh |
| Electronic Energy | -699.47867592 | Eh |
| One Electron Energy | -1175.58737194 | Eh |
| Two Electron Energy | 476.10869602 | Eh |
| Potential Energy | -622.28255766 | Eh |
| Kinetic Energy | 310.19169713 | Eh |
| Virial Ratio | 2.00612255 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55177 | -0.67246 | -0.12070 |
| y | 1.84321 | -1.91737 | -0.07417 |
| z | 0.21798 | -0.38573 | -0.16775 |
| μ [Debye] | 0.55809 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.09086054 | Eh |
| Final Single Point Energy | -312.09086054 | |
| Nuclear Repulsion | 387.38781538 | Eh |
Report data
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