GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_2c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200733 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C11H18Cl2N3O2 |
| Calculation type: | Geometry optimization |
| Method: | ( Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C10 | 1.723426 |
| Cl2 | C11 | 1.725109 |
| N3 | C6 | 1.460943 |
| N3 | C8 | 1.322641 |
| N3 | H19 | 1.025731 |
| N4 | C9 | 1.417554 |
| N4 | C8 | 1.327534 |
| N4 | H20 | 1.019182 |
| N5 | C7 | 1.463278 |
| N5 | C8 | 1.336414 |
| N5 | H24 | 1.004497 |
| C6 | C7 | 1.536843 |
| C6 | H15 | 1.091315 |
| C6 | H16 | 1.086944 |
| C7 | H17 | 1.091169 |
| C7 | H18 | 1.086703 |
| C9 | C11 | 1.396054 |
| C9 | C10 | 1.395594 |
| C10 | C12 | 1.384297 |
| C11 | C13 | 1.384512 |
| C12 | C14 | 1.384720 |
| C12 | H21 | 1.080749 |
| C13 | C14 | 1.384640 |
| C13 | H22 | 1.080769 |
| C14 | H23 | 1.081732 |
| C25 | O29 | 1.421028 |
| C25 | H27 | 1.091528 |
| C25 | H28 | 1.091419 |
| C25 | H26 | 1.087667 |
| O29 | H30 | 0.963960 |
| C31 | O35 | 1.433652 |
| C31 | H33 | 1.090415 |
| C31 | H34 | 1.089764 |
| C31 | H32 | 1.087035 |
| O35 | H36 | 0.958160 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1665.02148334 | Eh |
| Nuclear Repulsion | 1673.15039391 | Eh |
| Electronic Energy | -3338.17187725 | Eh |
| One Electron Energy | -5590.93263373 | Eh |
| Two Electron Energy | 2252.76075647 | Eh |
| Potential Energy | -3325.59535347 | Eh |
| Kinetic Energy | 1660.57387013 | Eh |
| Virial Ratio | 2.00267836 | |
| Dispersion correction | -0.018209797 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.92972 | -22.02668 | 0.90304 |
| y | 4.03302 | -4.20039 | -0.16737 |
| z | 0.03131 | -0.19699 | -0.16568 |
| μ [Debye] | 2.37212 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1665.02148334 | Eh |
| Nuclear Repulsion | 1673.15039391 | Eh |
| Zero point vibrational energy | 0.29675319 | Eh |
| Dispersion correction | -0.018209797 | Eh |
Report data
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