GENERAL INFO
| Title: | /Clonidine_Clusters/ACN_Clusters Clonidine_ACN_3a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200696 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C15H19Cl2N6 |
| 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 | 1.722613 |
| Cl2 | C11 | 1.723332 |
| N3 | C6 | 1.461556 |
| N3 | C8 | 1.334098 |
| N3 | H19 | 1.017554 |
| N4 | C9 | 1.414822 |
| N4 | C8 | 1.327677 |
| N4 | H20 | 1.022375 |
| N5 | C7 | 1.459220 |
| N5 | C8 | 1.325590 |
| N5 | H24 | 1.018611 |
| C6 | C7 | 1.536572 |
| C6 | H15 | 1.091684 |
| C6 | H16 | 1.087129 |
| C7 | H17 | 1.091362 |
| C7 | H18 | 1.087284 |
| C9 | C10 | 1.395124 |
| C9 | C11 | 1.394662 |
| C10 | C12 | 1.384441 |
| C11 | C13 | 1.384157 |
| C12 | C14 | 1.384060 |
| C12 | H21 | 1.080718 |
| C13 | C14 | 1.384283 |
| C13 | H22 | 1.080845 |
| C14 | H23 | 1.082178 |
| C25 | C27 | 1.453198 |
| C25 | N26 | 1.144704 |
| C27 | H29 | 1.088529 |
| C27 | H30 | 1.088509 |
| C27 | H28 | 1.088403 |
| C31 | C33 | 1.452753 |
| C31 | N32 | 1.144728 |
| C33 | H35 | 1.088565 |
| C33 | H36 | 1.088564 |
| C33 | H34 | 1.088497 |
| C37 | C39 | 1.453573 |
| C37 | N38 | 1.144998 |
| C39 | H41 | 1.088548 |
| C39 | H40 | 1.088504 |
| C39 | H42 | 1.088478 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1831.85322785 | Eh |
| Nuclear Repulsion | 2192.17220489 | Eh |
| Electronic Energy | -4024.02543274 | Eh |
| One Electron Energy | -6847.15542410 | Eh |
| Two Electron Energy | 2823.12999136 | Eh |
| Potential Energy | -3658.38662718 | Eh |
| Kinetic Energy | 1826.53339933 | Eh |
| Virial Ratio | 2.00291253 | |
| Dispersion correction | -0.021139274 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.69717 | 8.74914 | -0.94803 |
| y | 0.61258 | 0.20745 | 0.82003 |
| z | 6.29221 | -5.97352 | 0.31869 |
| μ [Debye] | 3.28745 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1831.85322785 | Eh |
| Final Single Point Energy | -1831.87618379 | |
| Nuclear Repulsion | 2192.17220489 | Eh |
| Zero point vibrational energy | 0.32950596 | Eh |
| Dispersion correction | -0.021139274 | Eh |
Report data
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