GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200728 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C12H22Cl2N3O3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C10 | 1.723972 |
| Cl2 | C11 | 1.725624 |
| N3 | C6 | 1.459198 |
| N3 | C8 | 1.333954 |
| N3 | H19 | 1.010933 |
| N4 | C9 | 1.414033 |
| N4 | C8 | 1.326509 |
| N4 | H20 | 1.024101 |
| N5 | C7 | 1.461296 |
| N5 | C8 | 1.323962 |
| N5 | H24 | 1.021328 |
| C6 | C7 | 1.539422 |
| C6 | H15 | 1.091483 |
| C6 | H16 | 1.087127 |
| C7 | H17 | 1.091122 |
| C7 | H18 | 1.087076 |
| C9 | C10 | 1.394397 |
| C9 | C11 | 1.393783 |
| C10 | C12 | 1.384273 |
| C11 | C13 | 1.383783 |
| C12 | C14 | 1.384463 |
| C12 | H21 | 1.080842 |
| C13 | C14 | 1.384516 |
| C13 | H22 | 1.080865 |
| C14 | H23 | 1.081894 |
| C25 | O29 | 1.423328 |
| C25 | H27 | 1.091377 |
| C25 | H28 | 1.091197 |
| C25 | H26 | 1.088881 |
| O29 | H30 | 0.976213 |
| C31 | O35 | 1.423559 |
| C31 | H33 | 1.091197 |
| C31 | H34 | 1.091070 |
| C31 | H32 | 1.088278 |
| O35 | H36 | 0.956121 |
| C37 | O41 | 1.423920 |
| C37 | H40 | 1.091186 |
| C37 | H39 | 1.090904 |
| C37 | H38 | 1.088302 |
| O41 | H42 | 0.956100 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1780.78187607 | Eh |
| Nuclear Repulsion | 2010.83070924 | Eh |
| Electronic Energy | -3791.61258531 | Eh |
| One Electron Energy | -6422.48205858 | Eh |
| Two Electron Energy | 2630.86947327 | Eh |
| Potential Energy | -3556.49306124 | Eh |
| Kinetic Energy | 1775.71118517 | Eh |
| Virial Ratio | 2.00285558 | |
| Dispersion correction | -0.022775999 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.43908 | 10.96165 | -0.47743 |
| y | 7.23623 | -6.39364 | 0.84259 |
| z | -7.12389 | 6.60089 | -0.52300 |
| μ [Debye] | 2.79762 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.78187607 | Eh |
| Nuclear Repulsion | 2010.83070924 | Eh |
| Zero point vibrational energy | 0.3500548 | Eh |
| Dispersion correction | -0.022775999 | Eh |
Report data
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