GENERAL INFO
| Title: | /3-Bromoquinoline_Clusters/H2O_Clusters 3-Bromoquinoline_H2O_1a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200833 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C9H9BrNO |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C10 | 1.868761 |
| N2 | C4 | 1.365443 |
| N2 | C11 | 1.320256 |
| N2 | H18 | 1.032596 |
| C3 | C5 | 1.415740 |
| C3 | C4 | 1.410555 |
| C3 | C6 | 1.407102 |
| C4 | C7 | 1.404550 |
| C5 | C8 | 1.362935 |
| C5 | H13 | 1.082202 |
| C6 | C10 | 1.373848 |
| C6 | H12 | 1.083242 |
| C7 | C9 | 1.365880 |
| C7 | H14 | 1.082373 |
| C8 | C9 | 1.412821 |
| C8 | H15 | 1.081476 |
| C9 | H16 | 1.081895 |
| C10 | C11 | 1.393253 |
| C11 | H17 | 1.081352 |
| O19 | H20 | 0.958212 |
| O19 | H21 | 0.958212 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3052.40094343 | Eh |
| Nuclear Repulsion | 907.05960837 | Eh |
| Electronic Energy | -3959.46055180 | Eh |
| One Electron Energy | -6015.72816306 | Eh |
| Two Electron Energy | 2056.26761126 | Eh |
| Potential Energy | -6099.11425480 | Eh |
| Kinetic Energy | 3046.71331136 | Eh |
| Virial Ratio | 2.00186681 | |
| Dispersion correction | -0.007554511 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.01444 | 41.31272 | -2.70172 |
| y | 5.99855 | -4.34155 | 1.65700 |
| z | -0.00004 | -0.00009 | -0.00014 |
| μ [Debye] | 8.05591 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3052.40094343 | Eh |
| Nuclear Repulsion | 907.05960837 | Eh |
| Zero point vibrational energy | 0.16508254 | Eh |
| Dispersion correction | -0.007554511 | Eh |
Report data
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