GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_122 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327482 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.548793 |
| C1 | H2 | 1.093124 |
| C1 | H19 | 1.093094 |
| C1 | C3 | 1.552862 |
| C3 | C5 | 1.515381 |
| C3 | H16 | 1.093415 |
| C3 | H4 | 1.090345 |
| C5 | H21 | 1.090630 |
| C5 | C6 | 1.383992 |
| C6 | C7 | 1.498901 |
| C6 | H15 | 1.089074 |
| C7 | C10 | 1.567320 |
| C7 | H8 | 1.095299 |
| C7 | H9 | 1.092962 |
| C10 | C13 | 1.540499 |
| C10 | H11 | 1.095745 |
| C10 | H12 | 1.093021 |
| C13 | H17 | 1.095339 |
| C13 | H20 | 1.098737 |
| C13 | C14 | 1.506002 |
| C14 | H18 | 1.093389 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.25597181 | Eh |
| Nuclear Repulsion | 387.49965621 | Eh |
| Electronic Energy | -699.75562802 | Eh |
| One Electron Energy | -1175.82547736 | Eh |
| Two Electron Energy | 476.06984934 | Eh |
| Potential Energy | -622.82951068 | Eh |
| Kinetic Energy | 310.57353887 | Eh |
| Virial Ratio | 2.00541718 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55338 | -0.69326 | -0.13989 |
| y | 1.83671 | -1.92808 | -0.09137 |
| z | 0.22929 | -0.39625 | -0.16696 |
| μ [Debye] | 0.60038 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.25597181 | Eh |
| Final Single Point Energy | -312.25597181 | |
| Nuclear Repulsion | 387.49965621 | Eh |
Report data
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