GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3v |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200707 |
| 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 | 1.724568 |
| Cl2 | C11 | 1.722858 |
| N3 | C6 | 1.467264 |
| N3 | C8 | 1.340972 |
| N3 | H19 | 1.003931 |
| N4 | C9 | 1.420138 |
| N4 | C8 | 1.332073 |
| N4 | H20 | 1.005609 |
| N5 | C7 | 1.464111 |
| N5 | C8 | 1.313884 |
| N5 | H24 | 1.026012 |
| C6 | C7 | 1.534697 |
| C6 | H15 | 1.091454 |
| C6 | H16 | 1.086622 |
| C7 | H17 | 1.091387 |
| C7 | H18 | 1.088593 |
| C9 | C11 | 1.393854 |
| C9 | C10 | 1.393635 |
| C10 | C12 | 1.383346 |
| C11 | C13 | 1.383574 |
| C12 | C14 | 1.384350 |
| C12 | H21 | 1.080722 |
| C13 | C14 | 1.384130 |
| C13 | H22 | 1.080691 |
| C14 | H23 | 1.081805 |
| C25 | O29 | 1.428200 |
| C25 | H28 | 1.090778 |
| C25 | H27 | 1.090727 |
| C25 | H26 | 1.088619 |
| O29 | H30 | 0.956395 |
| C31 | O35 | 1.413979 |
| C31 | H33 | 1.094143 |
| C31 | H34 | 1.093439 |
| C31 | H32 | 1.089644 |
| O35 | H36 | 0.969180 |
| C37 | O41 | 1.422015 |
| C37 | H40 | 1.091614 |
| C37 | H39 | 1.091581 |
| C37 | H38 | 1.088018 |
| O41 | H42 | 0.956017 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1780.76116731 | Eh |
| Nuclear Repulsion | 1913.84882196 | Eh |
| Electronic Energy | -3694.60998927 | Eh |
| One Electron Energy | -6228.59361246 | Eh |
| Two Electron Energy | 2533.98362318 | Eh |
| Potential Energy | -3556.64656898 | Eh |
| Kinetic Energy | 1775.88540167 | Eh |
| Virial Ratio | 2.00274554 | |
| Dispersion correction | -0.021688216 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.62141 | 43.21214 | -1.40927 |
| y | -1.35011 | 2.00930 | 0.65918 |
| z | 10.08755 | -10.55467 | -0.46711 |
| μ [Debye] | 4.12897 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.76116731 | Eh |
| Final Single Point Energy | -1780.78480147 | |
| Nuclear Repulsion | 1913.84882196 | Eh |
| Zero point vibrational energy | 0.34897085 | Eh |
| Dispersion correction | -0.021688216 | Eh |
Report data
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