GENERAL INFO
| Title: | benchmark_2011-DSD-PBEP86_cc-pVTZ_irc_point_52 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/325157 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C8H13 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-PBEP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C14 | 1.417734 |
| C1 | H2 | 1.092787 |
| C1 | H19 | 1.089394 |
| C1 | C3 | 1.756540 |
| C3 | H4 | 1.092230 |
| C3 | H16 | 1.090846 |
| C3 | C5 | 1.490574 |
| C5 | H21 | 1.089210 |
| C5 | C6 | 1.344047 |
| C6 | C7 | 1.502141 |
| C6 | H15 | 1.094614 |
| C7 | C10 | 1.564967 |
| C7 | H8 | 1.095204 |
| C7 | H9 | 1.093684 |
| C10 | C13 | 1.568040 |
| C10 | H12 | 1.093241 |
| C10 | H11 | 1.095698 |
| C13 | H17 | 1.092657 |
| C13 | H20 | 1.113092 |
| C13 | C14 | 1.465474 |
| C14 | H18 | 1.093678 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -311.13467616 | Eh |
| Nuclear Repulsion | 379.11754861 | Eh |
| Electronic Energy | -690.25222477 | Eh |
| One Electron Energy | -1158.65235406 | Eh |
| Two Electron Energy | 468.40012928 | Eh |
| Potential Energy | -620.86440522 | Eh |
| Kinetic Energy | 309.72972906 | Eh |
| Virial Ratio | 2.00453604 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.22929 | -1.11062 | -0.88133 |
| y | 1.85902 | -0.65573 | 1.20329 |
| z | 0.29872 | -0.43866 | -0.13994 |
| μ [Debye] | 3.80781 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -311.13467616 | Eh |
| Final Single Point Energy | -311.83627013 | |
| Nuclear Repulsion | 379.11754861 | Eh |
Report data
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