GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3o |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200714 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C12H22Cl2N3O3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C10 | 1.720995 |
| Cl2 | C11 | 1.723672 |
| N3 | C6 | 1.464461 |
| N3 | C8 | 1.339008 |
| N3 | H19 | 1.003664 |
| N4 | C9 | 1.415507 |
| N4 | C8 | 1.337758 |
| N4 | H20 | 1.005974 |
| N5 | C7 | 1.459398 |
| N5 | C8 | 1.310009 |
| N5 | H24 | 1.030786 |
| C6 | C7 | 1.539483 |
| C6 | H16 | 1.088510 |
| C6 | H15 | 1.087143 |
| C7 | H18 | 1.090000 |
| C7 | H17 | 1.087643 |
| C9 | C10 | 1.396032 |
| C9 | C11 | 1.395259 |
| C10 | C12 | 1.384561 |
| C11 | C13 | 1.384740 |
| C12 | C14 | 1.384033 |
| C12 | H21 | 1.080797 |
| C13 | C14 | 1.384938 |
| C13 | H22 | 1.081486 |
| C14 | H23 | 1.082001 |
| C25 | O29 | 1.417047 |
| C25 | H28 | 1.093080 |
| C25 | H27 | 1.091601 |
| C25 | H26 | 1.088188 |
| O29 | H30 | 0.972592 |
| C31 | O35 | 1.420058 |
| C31 | H33 | 1.092555 |
| C31 | H34 | 1.092508 |
| C31 | H32 | 1.088349 |
| O35 | H36 | 0.956362 |
| C37 | O41 | 1.424432 |
| C37 | H39 | 1.091118 |
| C37 | H40 | 1.091064 |
| C37 | H38 | 1.087538 |
| O41 | H42 | 0.956639 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1780.76438977 | Eh |
| Nuclear Repulsion | 2071.23556560 | Eh |
| Electronic Energy | -3851.99995537 | Eh |
| One Electron Energy | -6542.68222323 | Eh |
| Two Electron Energy | 2690.68226786 | Eh |
| Potential Energy | -3556.47579928 | Eh |
| Kinetic Energy | 1775.71140951 | Eh |
| Virial Ratio | 2.00284561 | |
| Dispersion correction | -0.027161773 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.73525 | 19.54146 | -1.19379 |
| y | -18.86908 | 18.94643 | 0.07735 |
| z | -10.44355 | 10.54425 | 0.10071 |
| μ [Debye] | 3.05148 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.76438977 | Eh |
| Final Single Point Energy | -1780.79182906 | |
| Nuclear Repulsion | 2071.2355656 | Eh |
| Zero point vibrational energy | 0.34930911 | Eh |
| Dispersion correction | -0.027161773 | Eh |
Report data
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