GENERAL INFO
| Title: | PBE-QIDH-NL_p |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495271 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Maiz Pastor, Pablo |
| Formula: | C5H7 |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C3 | 1.092074 |
| H2 | C5 | 1.092068 |
| C3 | C6 | 1.552131 |
| C3 | H4 | 1.092069 |
| C3 | C8 | 1.545474 |
| C5 | C6 | 1.552096 |
| C5 | H9 | 1.092072 |
| C5 | C8 | 1.545488 |
| C6 | H7 | 1.102085 |
| C6 | C10 | 1.552138 |
| C6 | C8 | 1.790435 |
| C8 | C10 | 1.545476 |
| C10 | H11 | 1.092072 |
| C10 | H12 | 1.092070 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -194.05385218 | Eh |
| Nuclear Repulsion | 170.32668798 | Eh |
| Electronic Energy | -364.38054015 | Eh |
| One Electron Energy | -597.36257027 | Eh |
| Two Electron Energy | 232.98203011 | Eh |
| Potential Energy | -387.19298820 | Eh |
| Kinetic Energy | 193.13913602 | Eh |
| Virial Ratio | 2.00473605 | |
| MP2 Energy | -194.37520668 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.37257 | -0.27133 | 0.10123 |
| y | 0.11012 | -0.08016 | 0.02996 |
| z | -1.63960 | 1.19410 | -0.44550 |
| μ [Debye] | 1.16374 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -194.05385218 | Eh |
| Final Single Point Energy | -194.37520668 | Eh |
| Nuclear Repulsion | 170.32668798 | Eh |
| <S^2> | 0.756 | (expected value: 0.75) |
| MP2 Energy | -194.37520668 | Eh |
Report data
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