GENERAL INFO
| Title: | /3-Bromoquinoline_Clusters/MeOH_Clusters 3-Bromoquinoline_MeOH_4i |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200808 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C13H23BrNO4 |
| Calculation type: | Geometry optimization |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C10 | 1.870862 |
| N2 | C4 | 1.364247 |
| N2 | C11 | 1.316946 |
| N2 | H18 | 1.047339 |
| C3 | C5 | 1.415106 |
| C3 | C6 | 1.409523 |
| C3 | C4 | 1.408970 |
| C4 | C7 | 1.404989 |
| C5 | C8 | 1.363456 |
| C5 | H13 | 1.082301 |
| C6 | C10 | 1.370385 |
| C6 | H12 | 1.083138 |
| C7 | C9 | 1.365832 |
| C7 | H14 | 1.082264 |
| C8 | C9 | 1.412058 |
| C8 | H15 | 1.081507 |
| C9 | H16 | 1.081873 |
| C10 | C11 | 1.396524 |
| C11 | H17 | 1.084270 |
| C19 | O23 | 1.429807 |
| C19 | H22 | 1.089909 |
| C19 | H21 | 1.089348 |
| C19 | H20 | 1.086092 |
| O23 | H24 | 0.975391 |
| C25 | O29 | 1.422811 |
| C25 | H27 | 1.091388 |
| C25 | H28 | 1.091183 |
| C25 | H26 | 1.087367 |
| O29 | H30 | 0.969508 |
| C31 | O35 | 1.423015 |
| C31 | H34 | 1.091522 |
| C31 | H33 | 1.091477 |
| C31 | H32 | 1.087310 |
| O35 | H36 | 0.960976 |
| C37 | O41 | 1.418172 |
| C37 | H39 | 1.093084 |
| C37 | H40 | 1.093034 |
| C37 | H38 | 1.088557 |
| O41 | H42 | 0.955957 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3438.96022556 | Eh |
| Nuclear Repulsion | 1811.96623328 | Eh |
| Electronic Energy | -5250.92645883 | Eh |
| One Electron Energy | -8342.17572130 | Eh |
| Two Electron Energy | 3091.24926247 | Eh |
| Potential Energy | -6870.69232758 | Eh |
| Kinetic Energy | 3431.73210202 | Eh |
| Virial Ratio | 2.00210626 | |
| Dispersion correction | -0.017115556 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -80.03838 | 78.40876 | -1.62962 |
| y | -1.12320 | 2.04450 | 0.92129 |
| z | 10.73258 | -10.39593 | 0.33665 |
| μ [Debye] | 4.83462 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3438.96022556 | Eh |
| Nuclear Repulsion | 1811.96623328 | Eh |
| Zero point vibrational energy | 0.35492909 | Eh |
| Dispersion correction | -0.017115556 | Eh |
Report data
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