GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3p |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200713 |
| 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 | 1.723439 |
| Cl2 | C11 | 1.724588 |
| N3 | C6 | 1.467775 |
| N3 | C8 | 1.338282 |
| N3 | H19 | 1.003770 |
| N4 | C9 | 1.419385 |
| N4 | C8 | 1.333980 |
| N4 | H20 | 1.005674 |
| N5 | C7 | 1.464048 |
| N5 | C8 | 1.314802 |
| N5 | H24 | 1.031432 |
| C6 | C7 | 1.535708 |
| C6 | H16 | 1.090105 |
| C6 | H15 | 1.084883 |
| C7 | H18 | 1.090238 |
| C7 | H17 | 1.085090 |
| C9 | C11 | 1.393784 |
| C9 | C10 | 1.393107 |
| C10 | C12 | 1.383833 |
| C11 | C13 | 1.382840 |
| C12 | C14 | 1.383781 |
| C12 | H21 | 1.080813 |
| C13 | C14 | 1.384290 |
| C13 | H22 | 1.080344 |
| C14 | H23 | 1.081660 |
| C25 | O29 | 1.416369 |
| C25 | H28 | 1.092385 |
| C25 | H27 | 1.092274 |
| C25 | H26 | 1.089504 |
| O29 | H30 | 0.972276 |
| C31 | O35 | 1.424322 |
| C31 | H34 | 1.091387 |
| C31 | H33 | 1.091217 |
| C31 | H32 | 1.088318 |
| O35 | H36 | 0.956580 |
| C37 | O41 | 1.420153 |
| C37 | H39 | 1.092437 |
| C37 | H40 | 1.092427 |
| C37 | H38 | 1.088684 |
| O41 | H42 | 0.956163 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1780.76524637 | Eh |
| Nuclear Repulsion | 1995.32539845 | Eh |
| Electronic Energy | -3776.09064482 | Eh |
| One Electron Energy | -6391.49736011 | Eh |
| Two Electron Energy | 2615.40671528 | Eh |
| Potential Energy | -3556.48305325 | Eh |
| Kinetic Energy | 1775.71780689 | Eh |
| Virial Ratio | 2.00284248 | |
| Dispersion correction | -0.023580177 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.86306 | -26.42461 | 1.43845 |
| y | 19.11625 | -18.73044 | 0.38581 |
| z | -6.95471 | 7.29348 | 0.33877 |
| μ [Debye] | 3.88217 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.76524637 | Eh |
| Final Single Point Energy | -1780.78925501 | |
| Nuclear Repulsion | 1995.32539845 | Eh |
| Zero point vibrational energy | 0.34872715 | Eh |
| Dispersion correction | -0.023580177 | Eh |
Report data
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