GENERAL INFO
| Title: | benchmark_PBE0_def2-TZVP_irc_point_123 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/327353 |
| 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 | 1.549223 |
| C1 | H2 | 1.093152 |
| C1 | H19 | 1.093078 |
| C1 | C3 | 1.552820 |
| C3 | C5 | 1.515229 |
| C3 | H16 | 1.093433 |
| C3 | H4 | 1.090365 |
| C5 | H21 | 1.090616 |
| C5 | C6 | 1.384068 |
| C6 | C7 | 1.499370 |
| C6 | H15 | 1.089046 |
| C7 | C10 | 1.567388 |
| C7 | H8 | 1.095345 |
| C7 | H9 | 1.092953 |
| C10 | C13 | 1.540495 |
| C10 | H11 | 1.095742 |
| C10 | H12 | 1.093039 |
| C13 | H17 | 1.095347 |
| C13 | H20 | 1.098681 |
| C13 | C14 | 1.506264 |
| C14 | H18 | 1.093382 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.09121376 | Eh |
| Nuclear Repulsion | 387.51972149 | Eh |
| Electronic Energy | -699.61093524 | Eh |
| One Electron Energy | -1175.84861582 | Eh |
| Two Electron Energy | 476.23768057 | Eh |
| Potential Energy | -622.28346730 | Eh |
| Kinetic Energy | 310.19225354 | Eh |
| Virial Ratio | 2.00612188 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55460 | -0.69764 | -0.14305 |
| y | 1.83397 | -1.92137 | -0.08740 |
| z | 0.23233 | -0.39830 | -0.16597 |
| μ [Debye] | 0.59959 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.09121376 | Eh |
| Final Single Point Energy | -312.09121376 | |
| Nuclear Repulsion | 387.51972149 | Eh |
Report data
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