GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3n |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200715 |
| 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 | 1.720553 |
| Cl2 | C11 | 1.719197 |
| N3 | C6 | 1.466066 |
| N3 | C8 | 1.332561 |
| N3 | H19 | 1.003826 |
| N4 | C9 | 1.415608 |
| N4 | C8 | 1.336533 |
| N4 | H20 | 1.005818 |
| N5 | C7 | 1.461282 |
| N5 | C8 | 1.315754 |
| N5 | H24 | 1.015715 |
| C6 | C7 | 1.540653 |
| C6 | H16 | 1.088347 |
| C6 | H15 | 1.086878 |
| C7 | H18 | 1.089915 |
| C7 | H17 | 1.087466 |
| C9 | C10 | 1.397074 |
| C9 | C11 | 1.396306 |
| C10 | C12 | 1.385690 |
| C11 | C13 | 1.386152 |
| C12 | C14 | 1.385391 |
| C12 | H21 | 1.080925 |
| C13 | C14 | 1.385950 |
| C13 | H22 | 1.080929 |
| C14 | H23 | 1.081974 |
| C25 | O29 | 1.430114 |
| C25 | H28 | 1.091205 |
| C25 | H27 | 1.089890 |
| C25 | H26 | 1.087376 |
| O29 | H30 | 0.960226 |
| C31 | O35 | 1.421345 |
| C31 | H33 | 1.092071 |
| C31 | H34 | 1.091674 |
| C31 | H32 | 1.087838 |
| O35 | H36 | 0.964195 |
| C37 | O41 | 1.413177 |
| C37 | H39 | 1.094107 |
| C37 | H40 | 1.093661 |
| C37 | H38 | 1.089030 |
| O41 | H42 | 0.969387 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1780.76672433 | Eh |
| Nuclear Repulsion | 2087.75316126 | Eh |
| Electronic Energy | -3868.51988559 | Eh |
| One Electron Energy | -6574.77321329 | Eh |
| Two Electron Energy | 2706.25332770 | Eh |
| Potential Energy | -3556.46132020 | Eh |
| Kinetic Energy | 1775.69459587 | Eh |
| Virial Ratio | 2.00285642 | |
| Dispersion correction | -0.026403904 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.67039 | -27.36638 | 0.30401 |
| y | 15.17655 | -14.76118 | 0.41537 |
| z | -7.90675 | 7.22673 | -0.68002 |
| μ [Debye] | 2.16783 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.76672433 | Eh |
| Final Single Point Energy | -1780.79327519 | |
| Nuclear Repulsion | 2087.75316126 | Eh |
| Zero point vibrational energy | 0.35070344 | Eh |
| Dispersion correction | -0.026403904 | Eh |
Report data
This HTML file
