GENERAL INFO
| Title: | /Clonidine_Clusters/ACN_Clusters Clonidine_ACN_2c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200698 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C13H16Cl2N5 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C10 | 1.721920 |
| Cl2 | C11 | 1.726424 |
| N3 | C6 | 1.460365 |
| N3 | C8 | 1.325488 |
| N3 | H19 | 1.019997 |
| N4 | C9 | 1.416507 |
| N4 | C8 | 1.322646 |
| N4 | H20 | 1.023380 |
| N5 | C7 | 1.462154 |
| N5 | C8 | 1.339100 |
| N5 | H24 | 1.004528 |
| C6 | C7 | 1.535071 |
| C6 | H15 | 1.091502 |
| C6 | H16 | 1.086920 |
| C7 | H17 | 1.091525 |
| C7 | H18 | 1.086755 |
| C9 | C11 | 1.395838 |
| C9 | C10 | 1.395465 |
| C10 | C12 | 1.384338 |
| C11 | C13 | 1.384592 |
| C12 | C14 | 1.384369 |
| C12 | H21 | 1.080720 |
| C13 | C14 | 1.384315 |
| C13 | H22 | 1.080739 |
| C14 | H23 | 1.081722 |
| C25 | C27 | 1.453135 |
| C25 | N26 | 1.144764 |
| C27 | H30 | 1.088563 |
| C27 | H29 | 1.088503 |
| C27 | H28 | 1.088499 |
| C31 | C33 | 1.453244 |
| C31 | N32 | 1.144869 |
| C33 | H36 | 1.088537 |
| C33 | H35 | 1.088532 |
| C33 | H34 | 1.088447 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1699.07320021 | Eh |
| Nuclear Repulsion | 1750.19783723 | Eh |
| Electronic Energy | -3449.27103744 | Eh |
| One Electron Energy | -5787.18232459 | Eh |
| Two Electron Energy | 2337.91128714 | Eh |
| Potential Energy | -3393.40316472 | Eh |
| Kinetic Energy | 1694.32996451 | Eh |
| Virial Ratio | 2.00279948 | |
| Dispersion correction | -0.016165883 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.24868 | 5.82329 | -0.42539 |
| y | 18.17368 | -16.02830 | 2.14538 |
| z | -6.65325 | 5.67565 | -0.97760 |
| μ [Debye] | 6.08934 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1699.07320021 | Eh |
| Final Single Point Energy | -1699.08933218 | |
| Nuclear Repulsion | 1750.19783723 | Eh |
| Zero point vibrational energy | 0.28272957 | Eh |
| Dispersion correction | -0.016165883 | Eh |
Report data
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