GENERAL INFO
| Title: | benchmark_B3LYP_def2-TZVP_irc_point_97 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324528 |
| 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 | 1.514318 |
| C1 | H2 | 1.093774 |
| C1 | H19 | 1.095786 |
| C1 | C3 | 1.557584 |
| C3 | C5 | 1.515211 |
| C3 | H16 | 1.094434 |
| C3 | H4 | 1.092077 |
| C5 | H21 | 1.091613 |
| C5 | C6 | 1.366684 |
| C6 | H15 | 1.089851 |
| C6 | C7 | 1.492512 |
| C7 | C10 | 1.566233 |
| C7 | H9 | 1.093898 |
| C7 | H8 | 1.095185 |
| C10 | H12 | 1.093447 |
| C10 | H11 | 1.096602 |
| C10 | C13 | 1.554489 |
| C13 | H17 | 1.094253 |
| C13 | H20 | 1.104829 |
| C13 | C14 | 1.477584 |
| C14 | H18 | 1.093236 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.24716720 | Eh |
| Nuclear Repulsion | 383.52363496 | Eh |
| Electronic Energy | -695.77080216 | Eh |
| One Electron Energy | -1168.01664118 | Eh |
| Two Electron Energy | 472.24583902 | Eh |
| Potential Energy | -622.78619985 | Eh |
| Kinetic Energy | 310.53903265 | Eh |
| Virial Ratio | 2.00550055 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55903 | -0.79730 | -0.23827 |
| y | 1.86640 | -1.47328 | 0.39312 |
| z | 0.16869 | -0.30074 | -0.13205 |
| μ [Debye] | 1.21570 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.2471672 | Eh |
| Final Single Point Energy | -312.2471672 | |
| Nuclear Repulsion | 383.52363496 | Eh |
Report data
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