GENERAL INFO
| Title: | /3-Bromoquinoline_Clusters/MeOH_Clusters 3-Bromoquinoline_MeOH_3e |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200817 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C12H19BrNO3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C10 | 1.873467 |
| N2 | C4 | 1.363705 |
| N2 | C11 | 1.319016 |
| N2 | H18 | 1.044739 |
| C3 | C5 | 1.416236 |
| C3 | C4 | 1.409669 |
| C3 | C6 | 1.409087 |
| C4 | C7 | 1.404792 |
| C5 | C8 | 1.363639 |
| C5 | H13 | 1.082966 |
| C6 | C10 | 1.372545 |
| C6 | H12 | 1.086860 |
| C7 | C9 | 1.366004 |
| C7 | H14 | 1.082148 |
| C8 | C9 | 1.412547 |
| C8 | H15 | 1.081575 |
| C9 | H16 | 1.081997 |
| C10 | C11 | 1.393553 |
| C11 | H17 | 1.084009 |
| C19 | O23 | 1.420911 |
| C19 | H22 | 1.091144 |
| C19 | H21 | 1.090898 |
| C19 | H20 | 1.088005 |
| O23 | H24 | 0.970694 |
| C25 | O29 | 1.429928 |
| C25 | H28 | 1.090503 |
| C25 | H27 | 1.090390 |
| C25 | H26 | 1.087513 |
| O29 | H30 | 0.957363 |
| C31 | O35 | 1.422896 |
| C31 | H33 | 1.091796 |
| C31 | H34 | 1.091775 |
| C31 | H32 | 1.088258 |
| O35 | H36 | 0.956608 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3323.21081825 | Eh |
| Nuclear Repulsion | 1534.79631214 | Eh |
| Electronic Energy | -4858.00713039 | Eh |
| One Electron Energy | -7633.02816999 | Eh |
| Two Electron Energy | 2775.02103960 | Eh |
| Potential Energy | -6639.63734962 | Eh |
| Kinetic Energy | 3316.42653137 | Eh |
| Virial Ratio | 2.00204566 | |
| Dispersion correction | -0.014073625 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.27838 | -15.08236 | 1.19603 |
| y | 38.12993 | -37.00141 | 1.12851 |
| z | -0.45754 | 0.42169 | -0.03585 |
| μ [Debye] | 4.18070 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3323.21081825 | Eh |
| Final Single Point Energy | -3323.22682699 | |
| Nuclear Repulsion | 1534.79631214 | Eh |
| Zero point vibrational energy | 0.30074617 | Eh |
| Dispersion correction | -0.014073625 | Eh |
Report data
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