GENERAL INFO
| Title: | benchmark_PBE0_cc-pVTZ_irc_point_92 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324299 |
| 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 | 1.508785 |
| C1 | H2 | 1.094075 |
| C1 | H19 | 1.096047 |
| C1 | C3 | 1.559760 |
| C3 | C5 | 1.516653 |
| C3 | H16 | 1.094601 |
| C3 | H4 | 1.092517 |
| C5 | H21 | 1.091646 |
| C5 | C6 | 1.362814 |
| C6 | C7 | 1.492585 |
| C6 | H15 | 1.090101 |
| C7 | C10 | 1.565192 |
| C7 | H8 | 1.095163 |
| C7 | H9 | 1.094212 |
| C10 | H12 | 1.093576 |
| C10 | H11 | 1.096607 |
| C10 | C13 | 1.559689 |
| C13 | H17 | 1.093931 |
| C13 | H20 | 1.105993 |
| C13 | C14 | 1.472072 |
| C14 | H18 | 1.093688 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.06800283 | Eh |
| Nuclear Repulsion | 382.67127351 | Eh |
| Electronic Energy | -694.73927634 | Eh |
| One Electron Energy | -1166.27574139 | Eh |
| Two Electron Energy | 471.53646505 | Eh |
| Potential Energy | -621.70716865 | Eh |
| Kinetic Energy | 309.63916582 | Eh |
| Virial Ratio | 2.00784409 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.54986 | -0.82255 | -0.27269 |
| y | 1.87905 | -1.34395 | 0.53510 |
| z | 0.16022 | -0.28653 | -0.12631 |
| μ [Debye] | 1.55994 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.06800283 | Eh |
| Final Single Point Energy | -312.06800283 | |
| Nuclear Repulsion | 382.67127351 | Eh |
Report data
This HTML file
