GENERAL INFO
| Title: | /3-Bromoquinoline_Clusters/MeOH_Clusters 3-Bromoquinoline_MeOH_2a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200824 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C11H15BrNO2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C10 | 1.870125 |
| N2 | C4 | 1.364144 |
| N2 | C11 | 1.317213 |
| N2 | H18 | 1.054845 |
| C3 | C5 | 1.415600 |
| C3 | C4 | 1.410250 |
| C3 | C6 | 1.407980 |
| C4 | C7 | 1.405708 |
| C5 | C8 | 1.363022 |
| C5 | H13 | 1.082242 |
| C6 | C10 | 1.372195 |
| C6 | H12 | 1.083147 |
| C7 | C9 | 1.365497 |
| C7 | H14 | 1.082218 |
| C8 | C9 | 1.412889 |
| C8 | H15 | 1.081536 |
| C9 | H16 | 1.081916 |
| C10 | C11 | 1.395282 |
| C11 | H17 | 1.081524 |
| C19 | O23 | 1.423030 |
| C19 | H22 | 1.090835 |
| C19 | H21 | 1.090688 |
| C19 | H20 | 1.088724 |
| O23 | H24 | 0.977655 |
| C25 | O29 | 1.425969 |
| C25 | H27 | 1.090690 |
| C25 | H28 | 1.090660 |
| C25 | H26 | 1.087549 |
| O29 | H30 | 0.956176 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3207.45978500 | Eh |
| Nuclear Repulsion | 1237.10670976 | Eh |
| Electronic Energy | -4444.56649476 | Eh |
| One Electron Energy | -6882.06262374 | Eh |
| Two Electron Energy | 2437.49612898 | Eh |
| Potential Energy | -6408.58467936 | Eh |
| Kinetic Energy | 3201.12489436 | Eh |
| Virial Ratio | 2.00197896 | |
| Dispersion correction | -0.010755807 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.27922 | -55.93879 | 2.34044 |
| y | 26.32839 | -25.06134 | 1.26705 |
| z | 0.89147 | -1.09918 | -0.20771 |
| μ [Debye] | 6.78531 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3207.459785 | Eh |
| Nuclear Repulsion | 1237.10670976 | Eh |
| Zero point vibrational energy | 0.2474527 | Eh |
| Dispersion correction | -0.010755807 | Eh |
Report data
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