GENERAL INFO
| Title: | /3-Bromoquinoline_Clusters/MeOH_Clusters 3-Bromoquinoline_MeOH_4c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200814 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C13H23BrNO4 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C10 | 1.872848 |
| N2 | C4 | 1.365030 |
| N2 | C11 | 1.314996 |
| N2 | H18 | 1.047405 |
| C3 | C5 | 1.414841 |
| C3 | C6 | 1.410162 |
| C3 | C4 | 1.408693 |
| C4 | C7 | 1.405268 |
| C5 | C8 | 1.363629 |
| C5 | H13 | 1.082340 |
| C6 | C10 | 1.369062 |
| C6 | H12 | 1.083113 |
| C7 | C9 | 1.365988 |
| C7 | H14 | 1.082278 |
| C8 | C9 | 1.411845 |
| C8 | H15 | 1.081530 |
| C9 | H16 | 1.081907 |
| C10 | C11 | 1.397004 |
| C11 | H17 | 1.082727 |
| C19 | O23 | 1.427764 |
| C19 | H21 | 1.090806 |
| C19 | H22 | 1.089670 |
| C19 | H20 | 1.088568 |
| O23 | H24 | 0.967059 |
| C25 | O29 | 1.434379 |
| C25 | H28 | 1.089928 |
| C25 | H27 | 1.089890 |
| C25 | H26 | 1.087405 |
| O29 | H30 | 0.957992 |
| C31 | O35 | 1.421985 |
| C31 | H33 | 1.091910 |
| C31 | H34 | 1.091686 |
| C31 | H32 | 1.088076 |
| O35 | H36 | 0.966742 |
| C37 | O41 | 1.415289 |
| C37 | H40 | 1.094312 |
| C37 | H39 | 1.093260 |
| C37 | H38 | 1.088389 |
| O41 | H42 | 0.965537 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3438.97003765 | Eh |
| Nuclear Repulsion | 1907.25530132 | Eh |
| Electronic Energy | -5346.22533896 | Eh |
| One Electron Energy | -8533.04522978 | Eh |
| Two Electron Energy | 3186.81989082 | Eh |
| Potential Energy | -6870.53619083 | Eh |
| Kinetic Energy | 3431.56615318 | Eh |
| Virial Ratio | 2.00215758 | |
| Dispersion correction | -0.020343900 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.86096 | -48.35669 | 1.50426 |
| y | 42.11212 | -40.36723 | 1.74489 |
| z | 8.43466 | -9.26429 | -0.82962 |
| μ [Debye] | 6.22389 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3438.97003765 | Eh |
| Final Single Point Energy | -3438.99049282 | |
| Nuclear Repulsion | 1907.25530132 | Eh |
| Zero point vibrational energy | 0.3560194 | Eh |
| Dispersion correction | -0.020343900 | Eh |
Report data
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