GENERAL INFO
| Title: | benchmark_PBE0_cc-pVTZ_irc_point_121 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327669 |
| 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 | 1.548322 |
| C1 | H2 | 1.093183 |
| C1 | H19 | 1.093141 |
| C1 | C3 | 1.553001 |
| C3 | C5 | 1.515597 |
| C3 | H16 | 1.093496 |
| C3 | H4 | 1.090423 |
| C5 | H21 | 1.090655 |
| C5 | C6 | 1.383958 |
| C6 | C7 | 1.498380 |
| C6 | H15 | 1.089138 |
| C7 | C10 | 1.567405 |
| C7 | H8 | 1.095331 |
| C7 | H9 | 1.093011 |
| C10 | C13 | 1.540517 |
| C10 | H11 | 1.095826 |
| C10 | H12 | 1.093079 |
| C13 | H17 | 1.095320 |
| C13 | H20 | 1.098751 |
| C13 | C14 | 1.505679 |
| C14 | H18 | 1.093400 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.08701894 | Eh |
| Nuclear Repulsion | 387.46907403 | Eh |
| Electronic Energy | -699.55609298 | Eh |
| One Electron Energy | -1175.70089815 | Eh |
| Two Electron Energy | 476.14480518 | Eh |
| Potential Energy | -621.75606125 | Eh |
| Kinetic Energy | 309.66904230 | Eh |
| Virial Ratio | 2.00780826 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55236 | -0.68552 | -0.13316 |
| y | 1.83929 | -1.92159 | -0.08231 |
| z | 0.22554 | -0.39154 | -0.16600 |
| μ [Debye] | 0.57998 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.08701894 | Eh |
| Final Single Point Energy | -312.08701894 | |
| Nuclear Repulsion | 387.46907403 | Eh |
Report data
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