GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200726 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C12H22Cl2N3O3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C10 | 1.724847 |
| Cl2 | C11 | 1.725531 |
| N3 | C6 | 1.461529 |
| N3 | C8 | 1.327475 |
| N3 | H19 | 1.025737 |
| N4 | C9 | 1.415866 |
| N4 | C8 | 1.322053 |
| N4 | H20 | 1.033047 |
| N5 | C7 | 1.461929 |
| N5 | C8 | 1.338117 |
| N5 | H24 | 1.004609 |
| C6 | C7 | 1.535779 |
| C6 | H15 | 1.091515 |
| C6 | H16 | 1.087151 |
| C7 | H17 | 1.091311 |
| C7 | H18 | 1.086886 |
| C9 | C11 | 1.395120 |
| C9 | C10 | 1.395044 |
| C10 | C12 | 1.383881 |
| C11 | C13 | 1.384550 |
| C12 | C14 | 1.384778 |
| C12 | H21 | 1.080720 |
| C13 | C14 | 1.384355 |
| C13 | H22 | 1.080739 |
| C14 | H23 | 1.081696 |
| C25 | O29 | 1.419368 |
| C25 | H28 | 1.092397 |
| C25 | H27 | 1.091837 |
| C25 | H26 | 1.088371 |
| O29 | H30 | 0.965382 |
| C31 | O35 | 1.419680 |
| C31 | H33 | 1.091819 |
| C31 | H34 | 1.091458 |
| C31 | H32 | 1.088544 |
| O35 | H36 | 0.966063 |
| C37 | O41 | 1.433534 |
| C37 | H40 | 1.089924 |
| C37 | H39 | 1.089799 |
| C37 | H38 | 1.087686 |
| O41 | H42 | 0.957697 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1780.77920089 | Eh |
| Nuclear Repulsion | 1979.61818565 | Eh |
| Electronic Energy | -3760.39738655 | Eh |
| One Electron Energy | -6359.50057479 | Eh |
| Two Electron Energy | 2599.10318824 | Eh |
| Potential Energy | -3556.66044625 | Eh |
| Kinetic Energy | 1775.88124535 | Eh |
| Virial Ratio | 2.00275804 | |
| Dispersion correction | -0.021557377 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.18614 | 30.60282 | -1.58333 |
| y | 0.31353 | -0.09838 | 0.21515 |
| z | -2.80985 | 3.04840 | 0.23855 |
| μ [Debye] | 4.10649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.77920089 | Eh |
| Final Single Point Energy | -1780.80309647 | |
| Nuclear Repulsion | 1979.61818565 | Eh |
| Zero point vibrational energy | 0.35051841 | Eh |
| Dispersion correction | -0.021557377 | Eh |
Report data
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