GENERAL INFO
| Title: | benchmark_PBE0_cc-pVTZ_irc_point_42 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/326111 |
| 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 | 1.419566 |
| C1 | H2 | 1.092787 |
| C1 | H19 | 1.089233 |
| C1 | C3 | 1.754079 |
| C3 | H4 | 1.092174 |
| C3 | H16 | 1.090417 |
| C3 | C5 | 1.485262 |
| C5 | H21 | 1.089922 |
| C5 | C6 | 1.352425 |
| C6 | C7 | 1.505833 |
| C6 | H15 | 1.094637 |
| C7 | C10 | 1.584122 |
| C7 | H8 | 1.095465 |
| C7 | H9 | 1.093052 |
| C10 | C13 | 1.554733 |
| C10 | H12 | 1.093043 |
| C10 | H11 | 1.095376 |
| C13 | H17 | 1.096422 |
| C13 | H20 | 1.107535 |
| C13 | C14 | 1.467986 |
| C14 | H18 | 1.093443 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.02689075 | Eh |
| Nuclear Repulsion | 379.70033381 | Eh |
| Electronic Energy | -691.72722457 | Eh |
| One Electron Energy | -1160.40007537 | Eh |
| Two Electron Energy | 468.67285080 | Eh |
| Potential Energy | -621.67032383 | Eh |
| Kinetic Energy | 309.64343308 | Eh |
| Virial Ratio | 2.00769743 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.14222 | -0.98805 | -0.84583 |
| y | 1.44662 | -0.40414 | 1.04248 |
| z | 0.41460 | -0.51115 | -0.09655 |
| μ [Debye] | 3.42107 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.02689075 | Eh |
| Final Single Point Energy | -312.02689075 | |
| Nuclear Repulsion | 379.70033381 | Eh |
Report data
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