GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3w |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200706 |
| 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 | 1.724212 |
| Cl2 | C11 | 1.729582 |
| N3 | C6 | 1.464517 |
| N3 | C8 | 1.335627 |
| N3 | H19 | 1.003569 |
| N4 | C9 | 1.419527 |
| N4 | C8 | 1.333715 |
| N4 | H20 | 1.005625 |
| N5 | C7 | 1.460085 |
| N5 | C8 | 1.313299 |
| N5 | H24 | 1.022072 |
| C6 | C7 | 1.542914 |
| C6 | H15 | 1.087718 |
| C6 | H16 | 1.087500 |
| C7 | H18 | 1.088948 |
| C7 | H17 | 1.087207 |
| C9 | C10 | 1.394306 |
| C9 | C11 | 1.394297 |
| C10 | C12 | 1.384204 |
| C11 | C13 | 1.382337 |
| C12 | C14 | 1.384129 |
| C12 | H21 | 1.081021 |
| C13 | C14 | 1.385505 |
| C13 | H22 | 1.081102 |
| C14 | H23 | 1.082097 |
| C25 | O29 | 1.424307 |
| C25 | H28 | 1.091028 |
| C25 | H27 | 1.090950 |
| C25 | H26 | 1.088237 |
| O29 | H30 | 0.955974 |
| C31 | O35 | 1.420130 |
| C31 | H34 | 1.092505 |
| C31 | H33 | 1.092502 |
| C31 | H32 | 1.088228 |
| O35 | H36 | 0.955815 |
| C37 | O41 | 1.420199 |
| C37 | H39 | 1.092415 |
| C37 | H40 | 1.092333 |
| C37 | H38 | 1.088557 |
| O41 | H42 | 0.957816 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1780.75672874 | Eh |
| Nuclear Repulsion | 1955.36779036 | Eh |
| Electronic Energy | -3736.12451910 | Eh |
| One Electron Energy | -6311.37735842 | Eh |
| Two Electron Energy | 2575.25283931 | Eh |
| Potential Energy | -3556.64668827 | Eh |
| Kinetic Energy | 1775.88995953 | Eh |
| Virial Ratio | 2.00274047 | |
| Dispersion correction | -0.023194125 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.19776 | -1.12987 | -0.93211 |
| y | 7.67808 | -7.36579 | 0.31229 |
| z | 18.35708 | -17.62216 | 0.73492 |
| μ [Debye] | 3.11974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.75672874 | Eh |
| Final Single Point Energy | -1780.78153265 | |
| Nuclear Repulsion | 1955.36779036 | Eh |
| Zero point vibrational energy | 0.34809466 | Eh |
| Dispersion correction | -0.023194125 | Eh |
Report data
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