GENERAL INFO
| Title: | benchmark_PBE0_cc-pVTZ_irc_point_51 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325935 |
| 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 | 1.416494 |
| C1 | H2 | 1.092702 |
| C1 | H19 | 1.089270 |
| C1 | C3 | 1.760552 |
| C3 | H4 | 1.092132 |
| C3 | H16 | 1.090727 |
| C3 | C5 | 1.489241 |
| C5 | H21 | 1.089202 |
| C5 | C6 | 1.344859 |
| C6 | C7 | 1.502617 |
| C6 | H15 | 1.094633 |
| C7 | C10 | 1.566218 |
| C7 | H8 | 1.095229 |
| C7 | H9 | 1.093599 |
| C10 | C13 | 1.566458 |
| C10 | H12 | 1.093233 |
| C10 | H11 | 1.095677 |
| C13 | H17 | 1.092795 |
| C13 | H20 | 1.112828 |
| C13 | C14 | 1.466503 |
| C14 | H18 | 1.093611 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.03566584 | Eh |
| Nuclear Repulsion | 379.16040477 | Eh |
| Electronic Energy | -691.19607061 | Eh |
| One Electron Energy | -1159.35845492 | Eh |
| Two Electron Energy | 468.16238431 | Eh |
| Potential Energy | -621.68724977 | Eh |
| Kinetic Energy | 309.65158393 | Eh |
| Virial Ratio | 2.00769924 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.21888 | -1.05340 | -0.83452 |
| y | 1.83229 | -0.65172 | 1.18057 |
| z | 0.31390 | -0.44051 | -0.12661 |
| μ [Debye] | 3.68885 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.03566584 | Eh |
| Final Single Point Energy | -312.03566584 | |
| Nuclear Repulsion | 379.16040477 | Eh |
Report data
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