GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3x |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200705 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C12H22Cl2N3O3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C10 | 1.722634 |
| Cl2 | C11 | 1.721451 |
| N3 | C6 | 1.469554 |
| N3 | C8 | 1.337138 |
| N3 | H19 | 1.003885 |
| N4 | C9 | 1.418808 |
| N4 | C8 | 1.334954 |
| N4 | H20 | 1.005623 |
| N5 | C7 | 1.466508 |
| N5 | C8 | 1.314875 |
| N5 | H24 | 1.021564 |
| C6 | C7 | 1.533524 |
| C6 | H16 | 1.091105 |
| C6 | H15 | 1.085729 |
| C7 | H18 | 1.089902 |
| C7 | H17 | 1.087222 |
| C9 | C11 | 1.394597 |
| C9 | C10 | 1.394187 |
| C10 | C12 | 1.383918 |
| C11 | C13 | 1.384764 |
| C12 | C14 | 1.384683 |
| C12 | H21 | 1.080903 |
| C13 | C14 | 1.384823 |
| C13 | H22 | 1.080862 |
| C14 | H23 | 1.081959 |
| C25 | O29 | 1.423870 |
| C25 | H28 | 1.091322 |
| C25 | H27 | 1.090949 |
| C25 | H26 | 1.088144 |
| O29 | H30 | 0.956305 |
| C31 | O35 | 1.417672 |
| C31 | H33 | 1.092884 |
| C31 | H34 | 1.092756 |
| C31 | H32 | 1.089667 |
| O35 | H36 | 0.956271 |
| C37 | O41 | 1.420489 |
| C37 | H39 | 1.092953 |
| C37 | H40 | 1.092871 |
| C37 | H38 | 1.089480 |
| O41 | H42 | 0.956094 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1780.75732425 | Eh |
| Nuclear Repulsion | 1958.42616618 | Eh |
| Electronic Energy | -3739.18349043 | Eh |
| One Electron Energy | -6317.65512966 | Eh |
| Two Electron Energy | 2578.47163923 | Eh |
| Potential Energy | -3556.46424744 | Eh |
| Kinetic Energy | 1775.70692318 | Eh |
| Virial Ratio | 2.00284416 | |
| Dispersion correction | -0.022624418 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.49641 | 38.52347 | -0.97294 |
| y | 15.69782 | -15.52899 | 0.16882 |
| z | 3.81628 | -3.81409 | 0.00219 |
| μ [Debye] | 2.50997 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.75732425 | Eh |
| Nuclear Repulsion | 1958.42616618 | Eh |
| Zero point vibrational energy | 0.3479468 | Eh |
| Dispersion correction | -0.022624418 | Eh |
Report data
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