GENERAL INFO
| Title: | benchmark_PBE0_cc-pVTZ_irc_point_41 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324671 |
| 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 | 1.421211 |
| C1 | H2 | 1.092840 |
| C1 | H19 | 1.089312 |
| C1 | C3 | 1.750681 |
| C3 | H4 | 1.092219 |
| C3 | H16 | 1.090457 |
| C3 | C5 | 1.485576 |
| C5 | H21 | 1.090081 |
| C5 | C6 | 1.353320 |
| C6 | C7 | 1.505972 |
| C6 | H15 | 1.094648 |
| C7 | C10 | 1.586338 |
| C7 | H8 | 1.095487 |
| C7 | H9 | 1.093011 |
| C10 | C13 | 1.553570 |
| C10 | H12 | 1.092943 |
| C10 | H11 | 1.095294 |
| C13 | H17 | 1.098947 |
| C13 | H20 | 1.104365 |
| C13 | C14 | 1.466646 |
| C14 | H18 | 1.093932 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.02560124 | Eh |
| Nuclear Repulsion | 379.77163764 | Eh |
| Electronic Energy | -691.79723888 | Eh |
| One Electron Energy | -1160.53487383 | Eh |
| Two Electron Energy | 468.73763495 | Eh |
| Potential Energy | -621.66780222 | Eh |
| Kinetic Energy | 309.64220098 | Eh |
| Virial Ratio | 2.00769727 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.13460 | -0.97299 | -0.83839 |
| y | 1.39094 | -0.36599 | 1.02495 |
| z | 0.42216 | -0.51255 | -0.09039 |
| μ [Debye] | 3.37359 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.02560124 | Eh |
| Final Single Point Energy | -312.02560124 | |
| Nuclear Repulsion | 379.77163764 | Eh |
Report data
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