GENERAL INFO
| Title: | benchmark_PBE0-D3BJ_def2-TZVP_irc_point_48 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325138 |
| 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 | 1.414849 |
| C1 | H2 | 1.092599 |
| C1 | H19 | 1.089070 |
| C1 | C3 | 1.765353 |
| C3 | H4 | 1.091998 |
| C3 | H16 | 1.090491 |
| C3 | C5 | 1.486449 |
| C5 | H21 | 1.089288 |
| C5 | C6 | 1.347283 |
| C6 | C7 | 1.504031 |
| C6 | H15 | 1.094668 |
| C7 | C10 | 1.571192 |
| C7 | H8 | 1.095311 |
| C7 | H9 | 1.093382 |
| C10 | C13 | 1.562121 |
| C10 | H12 | 1.093204 |
| C10 | H11 | 1.095592 |
| C13 | H17 | 1.093369 |
| C13 | H20 | 1.111641 |
| C13 | C14 | 1.469088 |
| C14 | H18 | 1.093527 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.03752661 | Eh |
| Nuclear Repulsion | 379.31511885 | Eh |
| Electronic Energy | -691.35264547 | Eh |
| One Electron Energy | -1159.69954905 | Eh |
| Two Electron Energy | 468.34690358 | Eh |
| Potential Energy | -622.20671027 | Eh |
| Kinetic Energy | 310.16918365 | Eh |
| Virial Ratio | 2.00602363 | |
| Dispersion correction | -0.018943710 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.19011 | -1.04085 | -0.85075 |
| y | 1.73039 | -0.59202 | 1.13837 |
| z | 0.35696 | -0.47767 | -0.12072 |
| μ [Debye] | 3.62527 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.03752661 | Eh |
| Final Single Point Energy | -312.05647032 | |
| Nuclear Repulsion | 379.31511885 | Eh |
| Dispersion correction | -0.018943710 | Eh |
Report data
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