GENERAL INFO
| Title: | /Clonidine_Clusters/ACN_Clusters Clonidine_ACN_2a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200700 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C13H16Cl2N5 |
| 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 | 1.723122 |
| Cl2 | C11 | 1.722782 |
| N3 | C6 | 1.460215 |
| N3 | C8 | 1.335322 |
| N3 | H19 | 1.007661 |
| N4 | C9 | 1.415505 |
| N4 | C8 | 1.327880 |
| N4 | H20 | 1.013823 |
| N5 | C7 | 1.460348 |
| N5 | C8 | 1.321000 |
| N5 | H24 | 1.019980 |
| C6 | C7 | 1.537817 |
| C6 | H15 | 1.091675 |
| C6 | H16 | 1.086958 |
| C7 | H17 | 1.091112 |
| C7 | H18 | 1.086900 |
| C9 | C10 | 1.394639 |
| C9 | C11 | 1.394510 |
| C10 | C12 | 1.383769 |
| C11 | C13 | 1.384189 |
| C12 | C14 | 1.384589 |
| C12 | H21 | 1.080697 |
| C13 | C14 | 1.383924 |
| C13 | H22 | 1.080755 |
| C14 | H23 | 1.082042 |
| C25 | C27 | 1.452797 |
| C25 | N26 | 1.144806 |
| C27 | H30 | 1.088584 |
| C27 | H28 | 1.088532 |
| C27 | H29 | 1.088520 |
| C31 | C33 | 1.452279 |
| C31 | N32 | 1.145941 |
| C33 | H35 | 1.088664 |
| C33 | H36 | 1.088602 |
| C33 | H34 | 1.088575 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1699.07577853 | Eh |
| Nuclear Repulsion | 1786.87182921 | Eh |
| Electronic Energy | -3485.94760774 | Eh |
| One Electron Energy | -5860.41775216 | Eh |
| Two Electron Energy | 2374.47014442 | Eh |
| Potential Energy | -3393.41176182 | Eh |
| Kinetic Energy | 1694.33598329 | Eh |
| Virial Ratio | 2.00279744 | |
| Dispersion correction | -0.017839749 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.49885 | 3.20949 | -0.28936 |
| y | 4.25325 | -3.35341 | 0.89984 |
| z | -7.52409 | 7.20469 | -0.31940 |
| μ [Debye] | 2.53602 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1699.07577853 | Eh |
| Final Single Point Energy | -1699.09369348 | |
| Nuclear Repulsion | 1786.87182921 | Eh |
| Zero point vibrational energy | 0.28275952 | Eh |
| Dispersion correction | -0.017839749 | Eh |
Report data
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