GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_2g |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200729 |
| 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 | 1.721170 |
| Cl2 | C11 | 1.721788 |
| N3 | C6 | 1.464092 |
| N3 | C8 | 1.334190 |
| N3 | H19 | 1.003172 |
| N4 | C9 | 1.417108 |
| N4 | C8 | 1.335145 |
| N4 | H20 | 1.005632 |
| N5 | C7 | 1.459876 |
| N5 | C8 | 1.314234 |
| N5 | H24 | 1.023366 |
| C6 | C7 | 1.540623 |
| C6 | H16 | 1.088246 |
| C6 | H15 | 1.087142 |
| C7 | H18 | 1.089982 |
| C7 | H17 | 1.087614 |
| C9 | C10 | 1.395839 |
| C9 | C11 | 1.395478 |
| C10 | C12 | 1.384857 |
| C11 | C13 | 1.385014 |
| C12 | C14 | 1.384656 |
| C12 | H21 | 1.080945 |
| C13 | C14 | 1.385486 |
| C13 | H22 | 1.080867 |
| C14 | H23 | 1.081903 |
| C25 | O29 | 1.425754 |
| C25 | H28 | 1.091959 |
| C25 | H27 | 1.090276 |
| C25 | H26 | 1.087484 |
| O29 | H30 | 0.957823 |
| C31 | O35 | 1.420549 |
| C31 | H33 | 1.092303 |
| C31 | H34 | 1.092255 |
| C31 | H32 | 1.089366 |
| O35 | H36 | 0.956438 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1665.00808434 | Eh |
| Nuclear Repulsion | 1747.28162584 | Eh |
| Electronic Energy | -3412.28971019 | Eh |
| One Electron Energy | -5739.26408103 | Eh |
| Two Electron Energy | 2326.97437084 | Eh |
| Potential Energy | -3325.45764826 | Eh |
| Kinetic Energy | 1660.44956392 | Eh |
| Virial Ratio | 2.00274535 | |
| Dispersion correction | -0.022335382 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.87162 | 18.70048 | -1.17114 |
| y | -11.04426 | 11.30717 | 0.26291 |
| z | -6.49311 | 6.26138 | -0.23173 |
| μ [Debye] | 3.10723 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1665.00808434 | Eh |
| Final Single Point Energy | -1665.0305629 | |
| Nuclear Repulsion | 1747.28162584 | Eh |
| Zero point vibrational energy | 0.29551832 | Eh |
| Dispersion correction | -0.022335382 | Eh |
Report data
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