GENERAL INFO
| Title: | /3-Bromoquinoline_Clusters/MeOH_Clusters 3-Bromoquinoline_MeOH_3c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200819 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C12H19BrNO3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C10 | 1.870826 |
| N2 | C4 | 1.364571 |
| N2 | C11 | 1.317677 |
| N2 | H18 | 1.043466 |
| C3 | C5 | 1.415174 |
| C3 | C6 | 1.409344 |
| C3 | C4 | 1.409036 |
| C4 | C7 | 1.404739 |
| C5 | C8 | 1.363440 |
| C5 | H13 | 1.082287 |
| C6 | C10 | 1.370727 |
| C6 | H12 | 1.083161 |
| C7 | C9 | 1.365923 |
| C7 | H14 | 1.082194 |
| C8 | C9 | 1.412015 |
| C8 | H15 | 1.081482 |
| C9 | H16 | 1.081879 |
| C10 | C11 | 1.396108 |
| C11 | H17 | 1.084314 |
| C19 | O23 | 1.424548 |
| C19 | H22 | 1.091052 |
| C19 | H21 | 1.090491 |
| C19 | H20 | 1.087937 |
| O23 | H24 | 0.977732 |
| C25 | O29 | 1.423632 |
| C25 | H27 | 1.091236 |
| C25 | H28 | 1.090939 |
| C25 | H26 | 1.087326 |
| O29 | H30 | 0.969572 |
| C31 | O35 | 1.424370 |
| C31 | H34 | 1.091305 |
| C31 | H33 | 1.091259 |
| C31 | H32 | 1.087254 |
| O35 | H36 | 0.959879 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3323.21365170 | Eh |
| Nuclear Repulsion | 1576.32146968 | Eh |
| Electronic Energy | -4899.53512139 | Eh |
| One Electron Energy | -7715.13878005 | Eh |
| Two Electron Energy | 2815.60365867 | Eh |
| Potential Energy | -6639.63221588 | Eh |
| Kinetic Energy | 3316.41856418 | Eh |
| Virial Ratio | 2.00204892 | |
| Dispersion correction | -0.015352098 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.79291 | 19.96767 | 0.17476 |
| y | 54.74440 | -52.56522 | 2.17918 |
| z | 3.00163 | -2.83000 | 0.17163 |
| μ [Debye] | 5.57391 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3323.2136517 | Eh |
| Nuclear Repulsion | 1576.32146968 | Eh |
| Zero point vibrational energy | 0.30241037 | Eh |
| Dispersion correction | -0.015352098 | Eh |
Report data
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