GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3s |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200710 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C12H22Cl2N3O3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C10 | 1.723604 |
| Cl2 | C11 | 1.722579 |
| N3 | C6 | 1.462886 |
| N3 | C8 | 1.336173 |
| N3 | H19 | 1.003300 |
| N4 | C9 | 1.416360 |
| N4 | C8 | 1.334765 |
| N4 | H20 | 1.005572 |
| N5 | C7 | 1.460274 |
| N5 | C8 | 1.313581 |
| N5 | H24 | 1.020771 |
| C6 | C7 | 1.539953 |
| C6 | H15 | 1.089425 |
| C6 | H16 | 1.087043 |
| C7 | H17 | 1.090072 |
| C7 | H18 | 1.087813 |
| C9 | C11 | 1.395705 |
| C9 | C10 | 1.394382 |
| C10 | C12 | 1.383693 |
| C11 | C13 | 1.384541 |
| C12 | C14 | 1.384333 |
| C12 | H21 | 1.080904 |
| C13 | C14 | 1.384151 |
| C13 | H22 | 1.080839 |
| C14 | H23 | 1.081800 |
| C25 | O29 | 1.423389 |
| C25 | H27 | 1.091864 |
| C25 | H28 | 1.091303 |
| C25 | H26 | 1.089743 |
| O29 | H30 | 0.955971 |
| C31 | O35 | 1.414714 |
| C31 | H34 | 1.093876 |
| C31 | H33 | 1.093536 |
| C31 | H32 | 1.088888 |
| O35 | H36 | 0.967568 |
| C37 | O41 | 1.426305 |
| C37 | H40 | 1.091110 |
| C37 | H39 | 1.090904 |
| C37 | H38 | 1.088025 |
| O41 | H42 | 0.956617 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1780.76333060 | Eh |
| Nuclear Repulsion | 1992.98635900 | Eh |
| Electronic Energy | -3773.74968960 | Eh |
| One Electron Energy | -6386.54900885 | Eh |
| Two Electron Energy | 2612.79931926 | Eh |
| Potential Energy | -3556.47334638 | Eh |
| Kinetic Energy | 1775.71001579 | Eh |
| Virial Ratio | 2.00284580 | |
| Dispersion correction | -0.026228315 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.36562 | -34.59651 | 1.76912 |
| y | -5.98343 | 6.01616 | 0.03272 |
| z | -9.16073 | 8.48407 | -0.67666 |
| μ [Debye] | 4.81516 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.7633306 | Eh |
| Final Single Point Energy | -1780.78968325 | |
| Nuclear Repulsion | 1992.986359 | Eh |
| Zero point vibrational energy | 0.34949992 | Eh |
| Dispersion correction | -0.026228315 | Eh |
Report data
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