GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_2d |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200732 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C11H18Cl2N3O2 |
| 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 | 1.722903 |
| Cl2 | C11 | 1.724237 |
| N3 | C6 | 1.465460 |
| N3 | C8 | 1.341138 |
| N3 | H19 | 1.004278 |
| N4 | C9 | 1.419797 |
| N4 | C8 | 1.332348 |
| N4 | H20 | 1.005996 |
| N5 | C7 | 1.461444 |
| N5 | C8 | 1.314573 |
| N5 | H24 | 1.034995 |
| C6 | C7 | 1.537529 |
| C6 | H15 | 1.090900 |
| C6 | H16 | 1.086753 |
| C7 | H17 | 1.090582 |
| C7 | H18 | 1.087008 |
| C9 | C10 | 1.393711 |
| C9 | C11 | 1.393087 |
| C10 | C12 | 1.383840 |
| C11 | C13 | 1.383180 |
| C12 | C14 | 1.384006 |
| C12 | H21 | 1.080765 |
| C13 | C14 | 1.384305 |
| C13 | H22 | 1.080796 |
| C14 | H23 | 1.081815 |
| C25 | O29 | 1.417104 |
| C25 | H27 | 1.092231 |
| C25 | H28 | 1.092039 |
| C25 | H26 | 1.089315 |
| O29 | H30 | 0.973393 |
| C31 | O35 | 1.423048 |
| C31 | H33 | 1.091783 |
| C31 | H34 | 1.090792 |
| C31 | H32 | 1.088108 |
| O35 | H36 | 0.956266 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1665.01632451 | Eh |
| Nuclear Repulsion | 1718.52546327 | Eh |
| Electronic Energy | -3383.54178778 | Eh |
| One Electron Energy | -5682.04419901 | Eh |
| Two Electron Energy | 2298.50241122 | Eh |
| Potential Energy | -3325.46919931 | Eh |
| Kinetic Energy | 1660.45287480 | Eh |
| Virial Ratio | 2.00274832 | |
| Dispersion correction | -0.020304078 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.06126 | 17.90745 | -0.15381 |
| y | 9.86559 | -8.29844 | 1.56715 |
| z | -12.07709 | 11.89127 | -0.18583 |
| μ [Debye] | 4.03029 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1665.01632451 | Eh |
| Final Single Point Energy | -1665.03663217 | |
| Nuclear Repulsion | 1718.52546327 | Eh |
| Zero point vibrational energy | 0.29626011 | Eh |
| Dispersion correction | -0.020304078 | Eh |
Report data
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