GENERAL INFO
| Title: | benchmark_PBE0_cc-pVTZ_irc_point_27 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/323636 |
| 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 | 1.459470 |
| C1 | H2 | 1.093632 |
| C1 | H19 | 1.090467 |
| C1 | C3 | 1.692254 |
| C3 | H4 | 1.092365 |
| C3 | H16 | 1.092043 |
| C3 | C5 | 1.501782 |
| C5 | H21 | 1.092098 |
| C5 | C6 | 1.367314 |
| C6 | C7 | 1.505271 |
| C6 | H15 | 1.094525 |
| C7 | C10 | 1.610497 |
| C7 | H8 | 1.095336 |
| C7 | H9 | 1.092240 |
| C10 | C13 | 1.541744 |
| C10 | H12 | 1.091891 |
| C10 | H11 | 1.095039 |
| C13 | H17 | 1.156969 |
| C13 | H20 | 1.098402 |
| C13 | C14 | 1.426567 |
| C14 | H18 | 1.094215 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.00980925 | Eh |
| Nuclear Repulsion | 381.16451246 | Eh |
| Electronic Energy | -693.17432171 | Eh |
| One Electron Energy | -1163.11748243 | Eh |
| Two Electron Energy | 469.94316072 | Eh |
| Potential Energy | -621.61467608 | Eh |
| Kinetic Energy | 309.60486682 | Eh |
| Virial Ratio | 2.00776778 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.04235 | -0.53551 | -0.49315 |
| y | 0.59061 | 0.02536 | 0.61597 |
| z | 0.31273 | -0.34268 | -0.02995 |
| μ [Debye] | 2.00707 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.00980925 | Eh |
| Final Single Point Energy | -312.00980925 | |
| Nuclear Repulsion | 381.16451246 | Eh |
Report data
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