GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3e |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200724 |
| 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 | 1.725984 |
| Cl2 | C11 | 1.724004 |
| N3 | C6 | 1.460723 |
| N3 | C8 | 1.339473 |
| N3 | H19 | 1.008999 |
| N4 | C9 | 1.415531 |
| N4 | C8 | 1.328746 |
| N4 | H20 | 1.016998 |
| N5 | C7 | 1.460821 |
| N5 | C8 | 1.318599 |
| N5 | H24 | 1.031524 |
| C6 | C7 | 1.537568 |
| C6 | H15 | 1.091784 |
| C6 | H16 | 1.086992 |
| C7 | H17 | 1.091198 |
| C7 | H18 | 1.087082 |
| C9 | C10 | 1.393643 |
| C9 | C11 | 1.393092 |
| C10 | C12 | 1.383704 |
| C11 | C13 | 1.383346 |
| C12 | C14 | 1.384297 |
| C12 | H21 | 1.080745 |
| C13 | C14 | 1.383922 |
| C13 | H22 | 1.080756 |
| C14 | H23 | 1.081868 |
| C25 | O29 | 1.416835 |
| C25 | H27 | 1.092724 |
| C25 | H28 | 1.091806 |
| C25 | H26 | 1.089285 |
| O29 | H30 | 0.972325 |
| C31 | O35 | 1.422487 |
| C31 | H33 | 1.091667 |
| C31 | H34 | 1.090987 |
| C31 | H32 | 1.087982 |
| O35 | H36 | 0.955991 |
| C37 | O41 | 1.431117 |
| C37 | H40 | 1.090302 |
| C37 | H39 | 1.090138 |
| C37 | H38 | 1.087830 |
| O41 | H42 | 0.957609 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1780.77808077 | Eh |
| Nuclear Repulsion | 1987.45556066 | Eh |
| Electronic Energy | -3768.23364143 | Eh |
| One Electron Energy | -6375.63405135 | Eh |
| Two Electron Energy | 2607.40040992 | Eh |
| Potential Energy | -3556.66202073 | Eh |
| Kinetic Energy | 1775.88393996 | Eh |
| Virial Ratio | 2.00275589 | |
| Dispersion correction | -0.023367836 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.34947 | -8.70282 | -0.35334 |
| y | -10.72573 | 9.42212 | -1.30361 |
| z | -6.25333 | 6.20735 | -0.04598 |
| μ [Debye] | 3.43507 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.77808077 | Eh |
| Nuclear Repulsion | 1987.45556066 | Eh |
| Zero point vibrational energy | 0.34992716 | Eh |
| Dispersion correction | -0.023367836 | Eh |
Report data
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