GENERAL INFO
| Title: | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3t |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200709 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C12H22Cl2N3O3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C10 | 1.723796 |
| Cl2 | C11 | 1.722475 |
| N3 | C6 | 1.469393 |
| N3 | C8 | 1.335064 |
| N3 | H19 | 1.003536 |
| N4 | C9 | 1.418954 |
| N4 | C8 | 1.334747 |
| N4 | H20 | 1.005709 |
| N5 | C7 | 1.466111 |
| N5 | C8 | 1.315408 |
| N5 | H24 | 1.022497 |
| C6 | C7 | 1.538284 |
| C6 | H16 | 1.090014 |
| C6 | H15 | 1.085045 |
| C7 | H18 | 1.088935 |
| C7 | H17 | 1.084771 |
| C9 | C11 | 1.394059 |
| C9 | C10 | 1.393948 |
| C10 | C12 | 1.383532 |
| C11 | C13 | 1.384098 |
| C12 | C14 | 1.384464 |
| C12 | H21 | 1.080821 |
| C13 | C14 | 1.384413 |
| C13 | H22 | 1.080801 |
| C14 | H23 | 1.081910 |
| C25 | O29 | 1.424080 |
| C25 | H28 | 1.091132 |
| C25 | H27 | 1.091000 |
| C25 | H26 | 1.088361 |
| O29 | H30 | 0.956153 |
| C31 | O35 | 1.424449 |
| C31 | H34 | 1.091580 |
| C31 | H33 | 1.091385 |
| C31 | H32 | 1.088001 |
| O35 | H36 | 0.956700 |
| C37 | O41 | 1.413656 |
| C37 | H39 | 1.094101 |
| C37 | H40 | 1.093813 |
| C37 | H38 | 1.088788 |
| O41 | H42 | 0.966861 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1780.76358714 | Eh |
| Nuclear Repulsion | 1915.96749089 | Eh |
| Electronic Energy | -3696.73107802 | Eh |
| One Electron Energy | -6232.97101638 | Eh |
| Two Electron Energy | 2536.23993835 | Eh |
| Potential Energy | -3556.46844359 | Eh |
| Kinetic Energy | 1775.70485646 | Eh |
| Virial Ratio | 2.00284886 | |
| Dispersion correction | -0.021586186 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.84126 | 40.79132 | -1.04994 |
| y | -13.83906 | 14.12145 | 0.28240 |
| z | 8.30991 | -8.05399 | 0.25593 |
| μ [Debye] | 2.83911 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1780.76358714 | Eh |
| Final Single Point Energy | -1780.78509743 | |
| Nuclear Repulsion | 1915.96749089 | Eh |
| Zero point vibrational energy | 0.34903028 | Eh |
| Dispersion correction | -0.021586186 | Eh |
Report data
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