GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3h |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200721 |
| 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 | 1.726980 |
| Cl2 | C11 | 1.729405 |
| N3 | C6 | 1.459637 |
| N3 | C8 | 1.330912 |
| N3 | H19 | 1.012400 |
| N4 | C9 | 1.415266 |
| N4 | C8 | 1.322666 |
| N4 | H20 | 1.024888 |
| N5 | C7 | 1.463491 |
| N5 | C8 | 1.333810 |
| N5 | H24 | 1.004721 |
| C6 | C7 | 1.537194 |
| C6 | H15 | 1.091417 |
| C6 | H16 | 1.086908 |
| C7 | H17 | 1.091215 |
| C7 | H18 | 1.086655 |
| C9 | C11 | 1.395796 |
| C9 | C10 | 1.395051 |
| C10 | C12 | 1.383313 |
| C11 | C13 | 1.383862 |
| C12 | C14 | 1.384856 |
| C12 | H21 | 1.080845 |
| C13 | C14 | 1.384491 |
| C13 | H22 | 1.081113 |
| C14 | H23 | 1.081647 |
| C25 | O29 | 1.424644 |
| C25 | H27 | 1.091323 |
| C25 | H28 | 1.090738 |
| C25 | H26 | 1.088891 |
| O29 | H30 | 0.976425 |
| C31 | O35 | 1.419113 |
| C31 | H33 | 1.092780 |
| C31 | H34 | 1.092654 |
| C31 | H32 | 1.088436 |
| O35 | H36 | 0.956039 |
| C37 | O41 | 1.424696 |
| C37 | H39 | 1.090917 |
| C37 | H40 | 1.090877 |
| C37 | H38 | 1.087537 |
| O41 | H42 | 0.956090 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1780.77107281 | Eh |
| Nuclear Repulsion | 1884.23091512 | Eh |
| Electronic Energy | -3665.00198793 | Eh |
| One Electron Energy | -6169.60804007 | Eh |
| Two Electron Energy | 2504.60605213 | Eh |
| Potential Energy | -3556.66102954 | Eh |
| Kinetic Energy | 1775.88995673 | Eh |
| Virial Ratio | 2.00274855 | |
| Dispersion correction | -0.018740418 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.78055 | 9.14419 | -1.63635 |
| y | -6.06433 | 6.77568 | 0.71135 |
| z | -4.99543 | 5.12380 | 0.12838 |
| μ [Debye] | 4.54701 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.77107281 | Eh |
| Final Single Point Energy | -1780.79232022 | |
| Nuclear Repulsion | 1884.23091512 | Eh |
| Zero point vibrational energy | 0.34963491 | Eh |
| Dispersion correction | -0.018740418 | Eh |
Report data
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