GENERAL INFO
| Title: | /3-Bromoquinoline_Clusters/H2O_Clusters 3-Bromoquinoline_H2O_2c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200830 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C9H11BrNO2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C10 | 1.871182 |
| N2 | C4 | 1.365677 |
| N2 | C11 | 1.321342 |
| N2 | H18 | 1.030906 |
| C3 | C5 | 1.416447 |
| C3 | C4 | 1.410169 |
| C3 | C6 | 1.407852 |
| C4 | C7 | 1.404300 |
| C5 | C8 | 1.363481 |
| C5 | H13 | 1.082912 |
| C6 | C10 | 1.374589 |
| C6 | H12 | 1.086091 |
| C7 | C9 | 1.366380 |
| C7 | H14 | 1.082389 |
| C8 | C9 | 1.412582 |
| C8 | H15 | 1.081549 |
| C9 | H16 | 1.082016 |
| C10 | C11 | 1.391676 |
| C11 | H17 | 1.081301 |
| O19 | H21 | 0.958037 |
| O19 | H20 | 0.958037 |
| O22 | H23 | 0.957747 |
| O22 | H24 | 0.957746 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3128.85658480 | Eh |
| Nuclear Repulsion | 1037.18767071 | Eh |
| Electronic Energy | -4166.04425551 | Eh |
| One Electron Energy | -6380.77887198 | Eh |
| Two Electron Energy | 2214.73461647 | Eh |
| Potential Energy | -6251.75291790 | Eh |
| Kinetic Energy | 3122.89633310 | Eh |
| Virial Ratio | 2.00190857 | |
| Dispersion correction | -0.009104770 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.99529 | 38.53691 | -2.45838 |
| y | -10.76742 | 11.43784 | 0.67042 |
| z | -0.00278 | 0.00249 | -0.00029 |
| μ [Debye] | 6.47690 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3128.8565848 | Eh |
| Nuclear Repulsion | 1037.18767071 | Eh |
| Zero point vibrational energy | 0.18892623 | Eh |
| Dispersion correction | -0.009104770 | Eh |
Report data
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