GENERAL INFO
| Title: | benchmark_PBE0_def2-TZVP_irc_point_87 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/324386 |
| 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 | 1.503384 |
| C1 | H2 | 1.094507 |
| C1 | H19 | 1.096076 |
| C1 | C3 | 1.562786 |
| C3 | C5 | 1.518369 |
| C3 | H16 | 1.094731 |
| C3 | H4 | 1.092934 |
| C5 | H21 | 1.091587 |
| C5 | C6 | 1.359026 |
| C6 | C7 | 1.492728 |
| C6 | H15 | 1.090468 |
| C7 | C10 | 1.564270 |
| C7 | H8 | 1.095118 |
| C7 | H9 | 1.094543 |
| C10 | H12 | 1.093681 |
| C10 | H11 | 1.096544 |
| C10 | C13 | 1.565219 |
| C13 | H17 | 1.093568 |
| C13 | H20 | 1.107025 |
| C13 | C14 | 1.467093 |
| C14 | H18 | 1.094136 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.06757884 | Eh |
| Nuclear Repulsion | 381.89273179 | Eh |
| Electronic Energy | -693.96031063 | Eh |
| One Electron Energy | -1164.78794534 | Eh |
| Two Electron Energy | 470.82763471 | Eh |
| Potential Energy | -622.22715541 | Eh |
| Kinetic Energy | 310.15957656 | Eh |
| Virial Ratio | 2.00615168 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.53515 | -0.84623 | -0.31107 |
| y | 1.89627 | -1.22104 | 0.67523 |
| z | 0.15308 | -0.27759 | -0.12450 |
| μ [Debye] | 1.91599 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.06757884 | Eh |
| Final Single Point Energy | -312.06757884 | |
| Nuclear Repulsion | 381.89273179 | Eh |
Report data
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