GENERAL INFO
| Title: | /3-Bromoquinoline_Clusters/MeOH_Clusters 3-Bromoquinoline_MeOH_4k |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200806 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C13H23BrNO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C10 | 1.872512 |
| N2 | C4 | 1.364860 |
| N2 | C11 | 1.316480 |
| N2 | H18 | 1.058214 |
| C3 | C5 | 1.414917 |
| C3 | C6 | 1.409972 |
| C3 | C4 | 1.408940 |
| C4 | C7 | 1.405732 |
| C5 | C8 | 1.363606 |
| C5 | H13 | 1.082326 |
| C6 | C10 | 1.369707 |
| C6 | H12 | 1.083142 |
| C7 | C9 | 1.365916 |
| C7 | H14 | 1.082451 |
| C8 | C9 | 1.412200 |
| C8 | H15 | 1.081576 |
| C9 | H16 | 1.081921 |
| C10 | C11 | 1.397871 |
| C11 | H17 | 1.088021 |
| C19 | O23 | 1.428565 |
| C19 | H21 | 1.090086 |
| C19 | H22 | 1.089238 |
| C19 | H20 | 1.087326 |
| O23 | H24 | 0.973860 |
| C25 | O29 | 1.426013 |
| C25 | H27 | 1.090992 |
| C25 | H28 | 1.090666 |
| C25 | H26 | 1.087521 |
| O29 | H30 | 0.956693 |
| C31 | O35 | 1.421574 |
| C31 | H33 | 1.092585 |
| C31 | H34 | 1.092134 |
| C31 | H32 | 1.088654 |
| O35 | H36 | 0.956628 |
| C37 | O41 | 1.417421 |
| C37 | H40 | 1.093263 |
| C37 | H39 | 1.093185 |
| C37 | H38 | 1.088695 |
| O41 | H42 | 0.955813 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3438.95758936 | Eh |
| Nuclear Repulsion | 1785.68438195 | Eh |
| Electronic Energy | -5224.64197130 | Eh |
| One Electron Energy | -8290.47590260 | Eh |
| Two Electron Energy | 3065.83393130 | Eh |
| Potential Energy | -6870.70370239 | Eh |
| Kinetic Energy | 3431.74611303 | Eh |
| Virial Ratio | 2.00210140 | |
| Dispersion correction | -0.016903279 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 74.67989 | -73.09431 | 1.58558 |
| y | -19.69021 | 19.09089 | -0.59932 |
| z | -19.19165 | 18.16528 | -1.02636 |
| μ [Debye] | 5.03679 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3438.95758936 | Eh |
| Final Single Point Energy | -3438.97663237 | |
| Nuclear Repulsion | 1785.68438195 | Eh |
| Zero point vibrational energy | 0.35318386 | Eh |
| Dispersion correction | -0.016903279 | Eh |
Report data
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