GENERAL INFO
| Title: | /3-Bromoquinoline_Clusters/MeOH_Clusters 3-Bromoquinoline_MeOH_4b |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200815 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C13H23BrNO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C10 | 1.874445 |
| N2 | C4 | 1.365602 |
| N2 | C11 | 1.318720 |
| N2 | H18 | 1.047162 |
| C3 | C5 | 1.415757 |
| C3 | C6 | 1.410472 |
| C3 | C4 | 1.408617 |
| C4 | C7 | 1.405071 |
| C5 | C8 | 1.364163 |
| C5 | H13 | 1.083089 |
| C6 | C10 | 1.371238 |
| C6 | H12 | 1.086315 |
| C7 | C9 | 1.366523 |
| C7 | H14 | 1.082570 |
| C8 | C9 | 1.412124 |
| C8 | H15 | 1.081646 |
| C9 | H16 | 1.082053 |
| C10 | C11 | 1.395216 |
| C11 | H17 | 1.086269 |
| C19 | O23 | 1.426106 |
| C19 | H22 | 1.091721 |
| C19 | H21 | 1.090604 |
| C19 | H20 | 1.088546 |
| O23 | H24 | 0.969210 |
| C25 | O29 | 1.419360 |
| C25 | H28 | 1.092498 |
| C25 | H27 | 1.092437 |
| C25 | H26 | 1.088539 |
| O29 | H30 | 0.963334 |
| C31 | O35 | 1.432439 |
| C31 | H34 | 1.090046 |
| C31 | H33 | 1.089892 |
| C31 | H32 | 1.087352 |
| O35 | H36 | 0.957855 |
| C37 | O41 | 1.422187 |
| C37 | H39 | 1.091936 |
| C37 | H40 | 1.091906 |
| C37 | H38 | 1.088498 |
| O41 | H42 | 0.956555 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3438.96885333 | Eh |
| Nuclear Repulsion | 1850.66416099 | Eh |
| Electronic Energy | -5289.63301432 | Eh |
| One Electron Energy | -8420.59254368 | Eh |
| Two Electron Energy | 3130.95952936 | Eh |
| Potential Energy | -6870.53497877 | Eh |
| Kinetic Energy | 3431.56612544 | Eh |
| Virial Ratio | 2.00215724 | |
| Dispersion correction | -0.018258295 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.79215 | 28.16264 | -1.62950 |
| y | 36.71444 | -35.21675 | 1.49768 |
| z | -5.07302 | 5.38508 | 0.31207 |
| μ [Debye] | 5.68120 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3438.96885333 | Eh |
| Nuclear Repulsion | 1850.66416099 | Eh |
| Zero point vibrational energy | 0.35515867 | Eh |
| Dispersion correction | -0.018258295 | Eh |
Report data
This HTML file
