GENERAL INFO
| Title: | /3-Bromoquinoline_Clusters/MeOH_Clusters 3-Bromoquinoline_MeOH_3d |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200818 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C12H19BrNO3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C10 | 1.872503 |
| N2 | C4 | 1.364416 |
| N2 | C11 | 1.318411 |
| N2 | H18 | 1.051069 |
| C3 | C5 | 1.416313 |
| C3 | C4 | 1.409786 |
| C3 | C6 | 1.408652 |
| C4 | C7 | 1.405352 |
| C5 | C8 | 1.363591 |
| C5 | H13 | 1.083171 |
| C6 | C10 | 1.372930 |
| C6 | H12 | 1.086329 |
| C7 | C9 | 1.366021 |
| C7 | H14 | 1.082245 |
| C8 | C9 | 1.412838 |
| C8 | H15 | 1.081634 |
| C9 | H16 | 1.082048 |
| C10 | C11 | 1.393630 |
| C11 | H17 | 1.081480 |
| C19 | O23 | 1.422219 |
| C19 | H22 | 1.091246 |
| C19 | H21 | 1.090658 |
| C19 | H20 | 1.088933 |
| O23 | H24 | 0.976734 |
| C25 | O29 | 1.425387 |
| C25 | H27 | 1.090793 |
| C25 | H28 | 1.090778 |
| C25 | H26 | 1.087641 |
| O29 | H30 | 0.956094 |
| C31 | O35 | 1.423199 |
| C31 | H33 | 1.091820 |
| C31 | H34 | 1.091774 |
| C31 | H32 | 1.088126 |
| O35 | H36 | 0.956698 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3323.21240309 | Eh |
| Nuclear Repulsion | 1499.27125853 | Eh |
| Electronic Energy | -4822.48366162 | Eh |
| One Electron Energy | -7562.26307169 | Eh |
| Two Electron Energy | 2739.77941006 | Eh |
| Potential Energy | -6639.64557193 | Eh |
| Kinetic Energy | 3316.43316884 | Eh |
| Virial Ratio | 2.00204413 | |
| Dispersion correction | -0.013315833 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.48704 | 31.59297 | -1.89407 |
| y | -39.83499 | 38.35987 | -1.47512 |
| z | 1.61691 | -1.92064 | -0.30373 |
| μ [Debye] | 6.15082 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3323.21240309 | Eh |
| Final Single Point Energy | -3323.22760715 | |
| Nuclear Repulsion | 1499.27125853 | Eh |
| Zero point vibrational energy | 0.30063636 | Eh |
| Dispersion correction | -0.013315833 | Eh |
Report data
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