GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_2f |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200730 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C11H18Cl2N3O2 |
| 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 | 1.724289 |
| Cl2 | C11 | 1.722865 |
| N3 | C6 | 1.466999 |
| N3 | C8 | 1.339847 |
| N3 | H19 | 1.004028 |
| N4 | C9 | 1.420558 |
| N4 | C8 | 1.331464 |
| N4 | H20 | 1.005786 |
| N5 | C7 | 1.463336 |
| N5 | C8 | 1.315019 |
| N5 | H24 | 1.025458 |
| C6 | C7 | 1.536408 |
| C6 | H15 | 1.091123 |
| C6 | H16 | 1.086669 |
| C7 | H17 | 1.091139 |
| C7 | H18 | 1.088175 |
| C9 | C11 | 1.393846 |
| C9 | C10 | 1.393769 |
| C10 | C12 | 1.383459 |
| C11 | C13 | 1.383633 |
| C12 | C14 | 1.384378 |
| C12 | H21 | 1.080746 |
| C13 | C14 | 1.384235 |
| C13 | H22 | 1.080723 |
| C14 | H23 | 1.081802 |
| C25 | O29 | 1.427643 |
| C25 | H27 | 1.091174 |
| C25 | H28 | 1.090284 |
| C25 | H26 | 1.088531 |
| O29 | H30 | 0.956318 |
| C31 | O35 | 1.421071 |
| C31 | H33 | 1.092331 |
| C31 | H34 | 1.092247 |
| C31 | H32 | 1.088480 |
| O35 | H36 | 0.956605 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1665.00715549 | Eh |
| Nuclear Repulsion | 1655.21115550 | Eh |
| Electronic Energy | -3320.21831099 | Eh |
| One Electron Energy | -5555.62911411 | Eh |
| Two Electron Energy | 2235.41080312 | Eh |
| Potential Energy | -3325.58798485 | Eh |
| Kinetic Energy | 1660.58082936 | Eh |
| Virial Ratio | 2.00266553 | |
| Dispersion correction | -0.019068874 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.24212 | 30.50545 | -1.73668 |
| y | -8.05680 | 8.50232 | 0.44552 |
| z | 6.39651 | -6.51430 | -0.11778 |
| μ [Debye] | 4.56704 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1665.00715549 | Eh |
| Final Single Point Energy | -1665.02756371 | |
| Nuclear Repulsion | 1655.2111555 | Eh |
| Zero point vibrational energy | 0.29520521 | Eh |
| Dispersion correction | -0.019068874 | Eh |
Report data
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