GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3m |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200716 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C12H22Cl2N3O3 |
| Calculation type: | Geometry optimization |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C10 | 1.723668 |
| Cl2 | C11 | 1.726679 |
| N3 | C6 | 1.460009 |
| N3 | C8 | 1.329407 |
| N3 | H19 | 1.016004 |
| N4 | C9 | 1.415478 |
| N4 | C8 | 1.320644 |
| N4 | H20 | 1.033435 |
| N5 | C7 | 1.461374 |
| N5 | C8 | 1.337468 |
| N5 | H24 | 1.004388 |
| C6 | C7 | 1.535881 |
| C6 | H15 | 1.091482 |
| C6 | H16 | 1.087103 |
| C7 | H17 | 1.091475 |
| C7 | H18 | 1.086683 |
| C9 | C11 | 1.396046 |
| C9 | C10 | 1.395269 |
| C10 | C12 | 1.383947 |
| C11 | C13 | 1.384522 |
| C12 | C14 | 1.384366 |
| C12 | H21 | 1.080737 |
| C13 | C14 | 1.384223 |
| C13 | H22 | 1.080749 |
| C14 | H23 | 1.081628 |
| C25 | O29 | 1.437904 |
| C25 | H28 | 1.089500 |
| C25 | H27 | 1.088307 |
| C25 | H26 | 1.086071 |
| O29 | H30 | 0.957776 |
| C31 | O35 | 1.420376 |
| C31 | H34 | 1.091746 |
| C31 | H33 | 1.091227 |
| C31 | H32 | 1.087705 |
| O35 | H36 | 0.964984 |
| C37 | O41 | 1.418589 |
| C37 | H40 | 1.092950 |
| C37 | H39 | 1.092933 |
| C37 | H38 | 1.088559 |
| O41 | H42 | 0.956047 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1780.76806899 | Eh |
| Nuclear Repulsion | 1888.54959521 | Eh |
| Electronic Energy | -3669.31766420 | Eh |
| One Electron Energy | -6177.73024927 | Eh |
| Two Electron Energy | 2508.41258506 | Eh |
| Potential Energy | -3556.65307204 | Eh |
| Kinetic Energy | 1775.88500306 | Eh |
| Virial Ratio | 2.00274965 | |
| Dispersion correction | -0.019667220 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 45.28200 | -43.65427 | 1.62773 |
| y | 1.20883 | -0.09403 | 1.11480 |
| z | 0.66382 | -0.92542 | -0.26160 |
| μ [Debye] | 5.05857 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.76806899 | Eh |
| Nuclear Repulsion | 1888.54959521 | Eh |
| Zero point vibrational energy | 0.34930543 | Eh |
| Dispersion correction | -0.019667220 | Eh |
Report data
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