GENERAL INFO
| Title: | 2-hydroxyquinoline_H2O_2_ACN_0_a_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280377 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C9H12NO3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.409809 |
| C1 | C2 | 1.373242 |
| C1 | H17 | 1.083201 |
| C2 | C3 | 1.402399 |
| C2 | H7 | 1.082781 |
| C3 | C4 | 1.405344 |
| C3 | N15 | 1.381895 |
| C4 | C8 | 1.419802 |
| C4 | C5 | 1.412907 |
| C5 | C6 | 1.368970 |
| C5 | H9 | 1.083584 |
| C6 | H10 | 1.082470 |
| C8 | C11 | 1.363574 |
| C8 | H13 | 1.084338 |
| C11 | C12 | 1.410353 |
| C11 | H14 | 1.082228 |
| C12 | O24 | 1.325252 |
| C12 | N15 | 1.320669 |
| N15 | H16 | 1.044628 |
| O18 | H20 | 0.976547 |
| O18 | H19 | 0.959208 |
| O21 | H22 | 0.960079 |
| O21 | H23 | 0.959896 |
| O24 | H25 | 0.962938 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -630.84819379 | Eh |
| Nuclear Repulsion | 770.08939251 | Eh |
| Electronic Energy | -1400.93758630 | Eh |
| One Electron Energy | -2371.26258572 | Eh |
| Two Electron Energy | 970.32499942 | Eh |
| Potential Energy | -1258.98658569 | Eh |
| Kinetic Energy | 628.13839190 | Eh |
| Virial Ratio | 2.00431402 | |
| Dispersion correction | -0.047800225 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.65707 | -0.71780 | -1.37487 |
| y | -7.24676 | 6.70561 | -0.54115 |
| z | -2.63505 | 2.17737 | -0.45768 |
| μ [Debye] | 3.93164 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -630.84819379 | Eh |
| Nuclear Repulsion | 770.08939251 | Eh |
| Zero point vibrational energy | 0.20415774 | Eh |
| Dispersion correction | -0.047800225 | Eh |
Report data
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