GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3z |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200703 |
| 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 | 1.722092 |
| Cl2 | C11 | 1.722779 |
| N3 | C6 | 1.465456 |
| N3 | C8 | 1.332896 |
| N3 | H19 | 1.002594 |
| N4 | C9 | 1.419639 |
| N4 | C8 | 1.333280 |
| N4 | H20 | 1.005407 |
| N5 | C7 | 1.462822 |
| N5 | C8 | 1.315027 |
| N5 | H24 | 1.022102 |
| C6 | C7 | 1.543452 |
| C6 | H15 | 1.088781 |
| C6 | H16 | 1.087954 |
| C7 | H17 | 1.088859 |
| C7 | H18 | 1.087671 |
| C9 | C10 | 1.394652 |
| C9 | C11 | 1.393796 |
| C10 | C12 | 1.384494 |
| C11 | C13 | 1.383878 |
| C12 | C14 | 1.384378 |
| C12 | H21 | 1.080906 |
| C13 | C14 | 1.384677 |
| C13 | H22 | 1.080763 |
| C14 | H23 | 1.081985 |
| C25 | O29 | 1.423627 |
| C25 | H28 | 1.091163 |
| C25 | H27 | 1.091066 |
| C25 | H26 | 1.088561 |
| O29 | H30 | 0.956068 |
| C31 | O35 | 1.422216 |
| C31 | H34 | 1.092950 |
| C31 | H33 | 1.092754 |
| C31 | H32 | 1.088123 |
| O35 | H36 | 0.956341 |
| C37 | O41 | 1.418390 |
| C37 | H40 | 1.092904 |
| C37 | H39 | 1.092878 |
| C37 | H38 | 1.088584 |
| O41 | H42 | 0.956125 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1780.75479622 | Eh |
| Nuclear Repulsion | 1956.90595723 | Eh |
| Electronic Energy | -3737.66075344 | Eh |
| One Electron Energy | -6314.79346551 | Eh |
| Two Electron Energy | 2577.13271206 | Eh |
| Potential Energy | -3556.64546897 | Eh |
| Kinetic Energy | 1775.89067275 | Eh |
| Virial Ratio | 2.00273898 | |
| Dispersion correction | -0.022016453 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.36300 | -32.37700 | 0.98600 |
| y | -2.95559 | 3.70177 | 0.74618 |
| z | -13.37075 | 13.09348 | -0.27727 |
| μ [Debye] | 3.22102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.75479622 | Eh |
| Nuclear Repulsion | 1956.90595723 | Eh |
| Zero point vibrational energy | 0.34762853 | Eh |
| Dispersion correction | -0.022016453 | Eh |
Report data
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