GENERAL INFO
| Title: | benchmark_PBE0_cc-pVTZ_irc_point_94 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324653 |
| 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 | 1.510961 |
| C1 | H2 | 1.093939 |
| C1 | H19 | 1.095968 |
| C1 | C3 | 1.558803 |
| C3 | C5 | 1.516032 |
| C3 | H16 | 1.094538 |
| C3 | H4 | 1.092342 |
| C5 | H21 | 1.091646 |
| C5 | C6 | 1.364353 |
| C6 | C7 | 1.492549 |
| C6 | H15 | 1.089988 |
| C7 | C10 | 1.565599 |
| C7 | H8 | 1.095175 |
| C7 | H9 | 1.094082 |
| C10 | H12 | 1.093527 |
| C10 | H11 | 1.096612 |
| C10 | C13 | 1.557557 |
| C13 | H17 | 1.094065 |
| C13 | H20 | 1.105544 |
| C13 | C14 | 1.474208 |
| C14 | H18 | 1.093502 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.06987069 | Eh |
| Nuclear Repulsion | 383.00407830 | Eh |
| Electronic Energy | -695.07394899 | Eh |
| One Electron Energy | -1166.93091938 | Eh |
| Two Electron Energy | 471.85697039 | Eh |
| Potential Energy | -621.71052388 | Eh |
| Kinetic Energy | 309.64065320 | Eh |
| Virial Ratio | 2.00784528 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55419 | -0.81206 | -0.25787 |
| y | 1.87342 | -1.39299 | 0.48043 |
| z | 0.16350 | -0.29137 | -0.12787 |
| μ [Debye] | 1.42354 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.06987069 | Eh |
| Final Single Point Energy | -312.06987069 | |
| Nuclear Repulsion | 383.0040783 | Eh |
Report data
This HTML file
