GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3k |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200718 |
| 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 | 1.721523 |
| Cl2 | C11 | 1.727425 |
| N3 | C6 | 1.459492 |
| N3 | C8 | 1.329782 |
| N3 | H19 | 1.014423 |
| N4 | C9 | 1.415773 |
| N4 | C8 | 1.323174 |
| N4 | H20 | 1.024165 |
| N5 | C7 | 1.463545 |
| N5 | C8 | 1.334292 |
| N5 | H24 | 1.004631 |
| C6 | C7 | 1.537096 |
| C6 | H15 | 1.091479 |
| C6 | H16 | 1.086909 |
| C7 | H17 | 1.091262 |
| C7 | H18 | 1.086641 |
| C9 | C10 | 1.395938 |
| C9 | C11 | 1.394954 |
| C10 | C12 | 1.384141 |
| C11 | C13 | 1.384626 |
| C12 | C14 | 1.384585 |
| C12 | H21 | 1.080792 |
| C13 | C14 | 1.384354 |
| C13 | H22 | 1.080733 |
| C14 | H23 | 1.081680 |
| C25 | O29 | 1.428590 |
| C25 | H28 | 1.091537 |
| C25 | H27 | 1.091139 |
| C25 | H26 | 1.088201 |
| O29 | H30 | 0.975209 |
| C31 | O35 | 1.424107 |
| C31 | H34 | 1.091110 |
| C31 | H33 | 1.090906 |
| C31 | H32 | 1.087776 |
| O35 | H36 | 0.955999 |
| C37 | O41 | 1.418801 |
| C37 | H39 | 1.092896 |
| C37 | H40 | 1.092673 |
| C37 | H38 | 1.088597 |
| O41 | H42 | 0.955962 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1780.76985257 | Eh |
| Nuclear Repulsion | 1926.63822077 | Eh |
| Electronic Energy | -3707.40807334 | Eh |
| One Electron Energy | -6254.23638098 | Eh |
| Two Electron Energy | 2546.82830765 | Eh |
| Potential Energy | -3556.65638272 | Eh |
| Kinetic Energy | 1775.88653015 | Eh |
| Virial Ratio | 2.00274979 | |
| Dispersion correction | -0.019231333 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.46625 | -31.29981 | 1.16644 |
| y | 5.02129 | -5.80352 | -0.78224 |
| z | 3.63969 | -2.63615 | 1.00354 |
| μ [Debye] | 4.38751 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.76985257 | Eh |
| Final Single Point Energy | -1780.79151981 | |
| Nuclear Repulsion | 1926.63822077 | Eh |
| Zero point vibrational energy | 0.34964815 | Eh |
| Dispersion correction | -0.019231333 | Eh |
Report data
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