GENERAL INFO
| Title: | /3-Bromoquinoline_Clusters/H2O_Clusters 3-Bromoquinoline_H2O_2d |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200829 |
| 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 | 1.869688 |
| N2 | C4 | 1.364560 |
| N2 | C11 | 1.318002 |
| N2 | H18 | 1.045088 |
| C3 | C5 | 1.415598 |
| C3 | C4 | 1.410324 |
| C3 | C6 | 1.407684 |
| C4 | C7 | 1.405337 |
| C5 | C8 | 1.362984 |
| C5 | H13 | 1.082225 |
| C6 | C10 | 1.372594 |
| C6 | H12 | 1.083169 |
| C7 | C9 | 1.365631 |
| C7 | H14 | 1.082251 |
| C8 | C9 | 1.412864 |
| C8 | H15 | 1.081515 |
| C9 | H16 | 1.081895 |
| C10 | C11 | 1.394710 |
| C11 | H17 | 1.081402 |
| O19 | H20 | 0.976855 |
| O19 | H21 | 0.956454 |
| O22 | H23 | 0.957330 |
| O22 | H24 | 0.957321 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3128.86356473 | Eh |
| Nuclear Repulsion | 1018.72569128 | Eh |
| Electronic Energy | -4147.58925601 | Eh |
| One Electron Energy | -6343.58519297 | Eh |
| Two Electron Energy | 2195.99593696 | Eh |
| Potential Energy | -6251.76458972 | Eh |
| Kinetic Energy | 3122.90102499 | Eh |
| Virial Ratio | 2.00190930 | |
| Dispersion correction | -0.008386264 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.83810 | -38.69696 | 3.14114 |
| y | 28.63971 | -27.76280 | 0.87692 |
| z | 7.34918 | -6.52025 | 0.82893 |
| μ [Debye] | 8.55303 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3128.86356473 | Eh |
| Nuclear Repulsion | 1018.72569128 | Eh |
| Zero point vibrational energy | 0.18972644 | Eh |
| Dispersion correction | -0.008386264 | Eh |
Report data
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