GENERAL INFO
| Title: | /3-Bromoquinoline_Clusters/MeOH_Clusters 3-Bromoquinoline_MeOH_4e |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200812 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C13H23BrNO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C10 | 1.872283 |
| N2 | C4 | 1.363331 |
| N2 | C11 | 1.315574 |
| N2 | H18 | 1.040075 |
| C3 | C5 | 1.414913 |
| C3 | C6 | 1.410161 |
| C3 | C4 | 1.408587 |
| C4 | C7 | 1.404549 |
| C5 | C8 | 1.363592 |
| C5 | H13 | 1.082317 |
| C6 | C10 | 1.369550 |
| C6 | H12 | 1.083115 |
| C7 | C9 | 1.365911 |
| C7 | H14 | 1.082281 |
| C8 | C9 | 1.411808 |
| C8 | H15 | 1.081490 |
| C9 | H16 | 1.081880 |
| C10 | C11 | 1.396130 |
| C11 | H17 | 1.083943 |
| C19 | O23 | 1.421919 |
| C19 | H21 | 1.091654 |
| C19 | H22 | 1.090851 |
| C19 | H20 | 1.088091 |
| O23 | H24 | 0.981562 |
| C25 | O29 | 1.425059 |
| C25 | H27 | 1.091669 |
| C25 | H28 | 1.091128 |
| C25 | H26 | 1.088100 |
| O29 | H30 | 0.974343 |
| C31 | O35 | 1.424051 |
| C31 | H33 | 1.091053 |
| C31 | H34 | 1.091048 |
| C31 | H32 | 1.088094 |
| O35 | H36 | 0.956030 |
| C37 | O41 | 1.417482 |
| C37 | H40 | 1.093004 |
| C37 | H39 | 1.092947 |
| C37 | H38 | 1.088024 |
| O41 | H42 | 0.960466 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3438.96701995 | Eh |
| Nuclear Repulsion | 1876.13023995 | Eh |
| Electronic Energy | -5315.09725990 | Eh |
| One Electron Energy | -8470.63369310 | Eh |
| Two Electron Energy | 3155.53643320 | Eh |
| Potential Energy | -6870.69363320 | Eh |
| Kinetic Energy | 3431.72661325 | Eh |
| Virial Ratio | 2.00210984 | |
| Dispersion correction | -0.018690291 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.14943 | -14.17314 | -0.02371 |
| y | 54.86394 | -53.33982 | 1.52412 |
| z | -5.00964 | 3.75052 | -1.25912 |
| μ [Debye] | 5.02537 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3438.96701995 | Eh |
| Nuclear Repulsion | 1876.13023995 | Eh |
| Zero point vibrational energy | 0.35544489 | Eh |
| Dispersion correction | -0.018690291 | Eh |
Report data
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