GENERAL INFO
| Title: | /3-Bromoquinoline_Clusters/H2O_Clusters 3-Bromoquinoline_H2O_2a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200832 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C9H11BrNO2 |
| Calculation type: | Geometry optimization |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C10 | 1.870250 |
| N2 | C4 | 1.363838 |
| N2 | C11 | 1.318550 |
| N2 | H18 | 1.039814 |
| C3 | C5 | 1.415552 |
| C3 | C4 | 1.410207 |
| C3 | C6 | 1.408012 |
| C4 | C7 | 1.404769 |
| C5 | C8 | 1.363042 |
| C5 | H13 | 1.082227 |
| C6 | C10 | 1.372296 |
| C6 | H12 | 1.083163 |
| C7 | C9 | 1.365604 |
| C7 | H14 | 1.082102 |
| C8 | C9 | 1.412609 |
| C8 | H15 | 1.081481 |
| C9 | H16 | 1.081868 |
| C10 | C11 | 1.394727 |
| C11 | H17 | 1.083635 |
| O19 | H21 | 0.970191 |
| O19 | H20 | 0.955544 |
| O22 | H24 | 0.958686 |
| O22 | H23 | 0.958686 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3128.86205467 | Eh |
| Nuclear Repulsion | 1039.66804273 | Eh |
| Electronic Energy | -4168.53009741 | Eh |
| One Electron Energy | -6385.22007482 | Eh |
| Two Electron Energy | 2216.68997741 | Eh |
| Potential Energy | -6251.76131300 | Eh |
| Kinetic Energy | 3122.89925833 | Eh |
| Virial Ratio | 2.00190938 | |
| Dispersion correction | -0.009049591 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.54596 | -10.24495 | -0.69899 |
| y | 41.67704 | -39.18123 | 2.49581 |
| z | -0.00222 | 0.00262 | 0.00040 |
| μ [Debye] | 6.58794 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3128.86205467 | Eh |
| Nuclear Repulsion | 1039.66804273 | Eh |
| Zero point vibrational energy | 0.1897031 | Eh |
| Dispersion correction | -0.009049591 | Eh |
Report data
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