GENERAL INFO
| Title: | /3-Bromoquinoline_Clusters/ACN_Clusters 3-Bromoquinoline_ACN_3a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200799 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C15H16BrN4 |
| 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 | 1.869752 |
| N2 | C4 | 1.368046 |
| N2 | C11 | 1.310876 |
| N2 | H18 | 1.031417 |
| C3 | C6 | 1.413578 |
| C3 | C5 | 1.412997 |
| C3 | C4 | 1.405445 |
| C4 | C7 | 1.403414 |
| C5 | C8 | 1.364977 |
| C5 | H13 | 1.082421 |
| C6 | C10 | 1.364045 |
| C6 | H12 | 1.082961 |
| C7 | C9 | 1.367176 |
| C7 | H14 | 1.082049 |
| C8 | C9 | 1.409786 |
| C8 | H15 | 1.081548 |
| C9 | H16 | 1.081887 |
| C10 | C11 | 1.399685 |
| C11 | H17 | 1.077524 |
| C19 | C21 | 1.452323 |
| C19 | N20 | 1.144568 |
| C21 | H24 | 1.088581 |
| C21 | H22 | 1.088550 |
| C21 | H23 | 1.088549 |
| C25 | C27 | 1.454533 |
| C25 | N26 | 1.146358 |
| C27 | H29 | 1.088513 |
| C27 | H30 | 1.088495 |
| C27 | H28 | 1.088484 |
| C31 | C33 | 1.454543 |
| C31 | N32 | 1.146433 |
| C33 | H36 | 1.088522 |
| C33 | H35 | 1.088499 |
| C33 | H34 | 1.088492 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3374.28374381 | Eh |
| Nuclear Repulsion | 1742.57685666 | Eh |
| Electronic Energy | -5116.86060046 | Eh |
| One Electron Energy | -8111.23377361 | Eh |
| Two Electron Energy | 2994.37317315 | Eh |
| Potential Energy | -6741.40924123 | Eh |
| Kinetic Energy | 3367.12549742 | Eh |
| Virial Ratio | 2.00212592 | |
| Dispersion correction | -0.013823177 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.41564 | -40.21760 | 2.19803 |
| y | 2.50888 | -2.39275 | 0.11614 |
| z | 3.54049 | -4.19083 | -0.65034 |
| μ [Debye] | 5.83384 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3374.28374381 | Eh |
| Final Single Point Energy | -3374.29794291 | |
| Nuclear Repulsion | 1742.57685666 | Eh |
| Zero point vibrational energy | 0.28028334 | Eh |
| Dispersion correction | -0.013823177 | Eh |
Report data
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