GENERAL INFO
| Title: | PBE-QIDH-NL_tbu |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495263 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Maiz Pastor, Pablo |
| Formula: | C4H9 |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.492480 |
| C1 | C3 | 1.492487 |
| C1 | C4 | 1.492489 |
| C2 | H12 | 1.095747 |
| C2 | H11 | 1.105233 |
| C2 | H13 | 1.095747 |
| C3 | H6 | 1.095744 |
| C3 | H7 | 1.095747 |
| C3 | H5 | 1.105233 |
| C4 | H10 | 1.095745 |
| C4 | H9 | 1.095745 |
| C4 | H8 | 1.105232 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -157.34710051 | Eh |
| Nuclear Repulsion | 125.40788456 | Eh |
| Electronic Energy | -282.75498507 | Eh |
| One Electron Energy | -458.60961521 | Eh |
| Two Electron Energy | 175.85463015 | Eh |
| Potential Energy | -313.96650437 | Eh |
| Kinetic Energy | 156.61940386 | Eh |
| Virial Ratio | 2.00464627 | |
| MP2 Energy | -157.61430018 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00010 | 0.00012 | 0.00002 |
| y | -0.00003 | 0.00002 | -0.00000 |
| z | -0.75519 | 0.67069 | -0.08450 |
| μ [Debye] | 0.21478 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -157.34710051 | Eh |
| Final Single Point Energy | -157.61430018 | Eh |
| Nuclear Repulsion | 125.40788456 | Eh |
| <S^2> | 0.759 | (expected value: 0.75) |
| MP2 Energy | -157.61430018 | Eh |
Report data
This HTML file
