GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3f |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200723 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C12H22Cl2N3O3 |
| Calculation type: | Geometry optimization |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C10 | 1.723781 |
| Cl2 | C11 | 1.727339 |
| N3 | C6 | 1.458219 |
| N3 | C8 | 1.327091 |
| N3 | H19 | 1.013860 |
| N4 | C9 | 1.414059 |
| N4 | C8 | 1.322169 |
| N4 | H20 | 1.032098 |
| N5 | C7 | 1.462333 |
| N5 | C8 | 1.338633 |
| N5 | H24 | 1.004482 |
| C6 | C7 | 1.535490 |
| C6 | H15 | 1.091536 |
| C6 | H16 | 1.086605 |
| C7 | H17 | 1.091643 |
| C7 | H18 | 1.086669 |
| C9 | C11 | 1.396259 |
| C9 | C10 | 1.395476 |
| C10 | C12 | 1.383873 |
| C11 | C13 | 1.384531 |
| C12 | C14 | 1.384315 |
| C12 | H21 | 1.080723 |
| C13 | C14 | 1.384104 |
| C13 | H22 | 1.080754 |
| C14 | H23 | 1.081617 |
| C25 | O29 | 1.419158 |
| C25 | H28 | 1.091924 |
| C25 | H27 | 1.091666 |
| C25 | H26 | 1.088677 |
| O29 | H30 | 0.973934 |
| C31 | O35 | 1.422105 |
| C31 | H34 | 1.091404 |
| C31 | H33 | 1.091333 |
| C31 | H32 | 1.088571 |
| O35 | H36 | 0.955945 |
| C37 | O41 | 1.422270 |
| C37 | H39 | 1.092322 |
| C37 | H40 | 1.091487 |
| C37 | H38 | 1.088099 |
| O41 | H42 | 0.956353 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1780.77396274 | Eh |
| Nuclear Repulsion | 1949.21725956 | Eh |
| Electronic Energy | -3729.99122230 | Eh |
| One Electron Energy | -6299.08522727 | Eh |
| Two Electron Energy | 2569.09400496 | Eh |
| Potential Energy | -3556.66184080 | Eh |
| Kinetic Energy | 1775.88787806 | Eh |
| Virial Ratio | 2.00275135 | |
| Dispersion correction | -0.021430574 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.05707 | 37.17482 | -1.88225 |
| y | 2.28917 | -1.57933 | 0.70983 |
| z | 2.68043 | -3.24678 | -0.56635 |
| μ [Debye] | 5.31197 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.77396274 | Eh |
| Nuclear Repulsion | 1949.21725956 | Eh |
| Zero point vibrational energy | 0.34954874 | Eh |
| Dispersion correction | -0.021430574 | Eh |
Report data
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