GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3i |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200720 |
| 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 | 1.724628 |
| Cl2 | C11 | 1.723458 |
| N3 | C6 | 1.460601 |
| N3 | C8 | 1.335546 |
| N3 | H19 | 1.008697 |
| N4 | C9 | 1.416213 |
| N4 | C8 | 1.327915 |
| N4 | H20 | 1.016719 |
| N5 | C7 | 1.461215 |
| N5 | C8 | 1.321616 |
| N5 | H24 | 1.024743 |
| C6 | C7 | 1.539003 |
| C6 | H16 | 1.091291 |
| C6 | H15 | 1.087047 |
| C7 | H18 | 1.091150 |
| C7 | H17 | 1.086969 |
| C9 | C11 | 1.395095 |
| C9 | C10 | 1.393973 |
| C10 | C12 | 1.384403 |
| C11 | C13 | 1.384867 |
| C12 | C14 | 1.385496 |
| C12 | H21 | 1.081029 |
| C13 | C14 | 1.386278 |
| C13 | H22 | 1.081251 |
| C14 | H23 | 1.082150 |
| C25 | O29 | 1.423626 |
| C25 | H28 | 1.092178 |
| C25 | H27 | 1.090595 |
| C25 | H26 | 1.087744 |
| O29 | H30 | 0.958226 |
| C31 | O35 | 1.419247 |
| C31 | H34 | 1.092606 |
| C31 | H33 | 1.092595 |
| C31 | H32 | 1.088959 |
| O35 | H36 | 0.956055 |
| C37 | O41 | 1.431295 |
| C37 | H39 | 1.090280 |
| C37 | H40 | 1.090201 |
| C37 | H38 | 1.088073 |
| O41 | H42 | 0.957552 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1780.77172979 | Eh |
| Nuclear Repulsion | 1989.30685876 | Eh |
| Electronic Energy | -3770.07858855 | Eh |
| One Electron Energy | -6379.24610520 | Eh |
| Two Electron Energy | 2609.16751665 | Eh |
| Potential Energy | -3556.47717979 | Eh |
| Kinetic Energy | 1775.70545000 | Eh |
| Virial Ratio | 2.00285311 | |
| Dispersion correction | -0.022712356 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.85828 | -3.30483 | -1.44655 |
| y | -5.06631 | 5.32523 | 0.25892 |
| z | 0.29817 | -0.08515 | 0.21302 |
| μ [Debye] | 3.77431 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.77172979 | Eh |
| Final Single Point Energy | -1780.79447425 | |
| Nuclear Repulsion | 1989.30685876 | Eh |
| Zero point vibrational energy | 0.34928771 | Eh |
| Dispersion correction | -0.022712356 | Eh |
Report data
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