GENERAL INFO
| Title: | benchmark_PBE0_def2-TZVP_irc_point_44 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325997 |
| 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 | 1.416927 |
| C1 | H2 | 1.092692 |
| C1 | H19 | 1.089116 |
| C1 | C3 | 1.759883 |
| C3 | H4 | 1.092083 |
| C3 | H16 | 1.090390 |
| C3 | C5 | 1.485052 |
| C5 | H21 | 1.089649 |
| C5 | C6 | 1.350625 |
| C6 | C7 | 1.505431 |
| C6 | H15 | 1.094661 |
| C7 | C10 | 1.579667 |
| C7 | H8 | 1.095415 |
| C7 | H9 | 1.093150 |
| C10 | C13 | 1.557060 |
| C10 | H12 | 1.093123 |
| C10 | H11 | 1.095451 |
| C13 | H17 | 1.095056 |
| C13 | H20 | 1.109343 |
| C13 | C14 | 1.469607 |
| C14 | H18 | 1.093516 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.03348926 | Eh |
| Nuclear Repulsion | 379.55822723 | Eh |
| Electronic Energy | -691.59171650 | Eh |
| One Electron Energy | -1160.16757849 | Eh |
| Two Electron Energy | 468.57586199 | Eh |
| Potential Energy | -622.19790381 | Eh |
| Kinetic Energy | 310.16441455 | Eh |
| Virial Ratio | 2.00602608 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.15706 | -1.01150 | -0.85444 |
| y | 1.55031 | -0.47088 | 1.07943 |
| z | 0.40052 | -0.50714 | -0.10663 |
| μ [Debye] | 3.50971 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.03348926 | Eh |
| Final Single Point Energy | -312.03348926 | |
| Nuclear Repulsion | 379.55822723 | Eh |
Report data
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