GENERAL INFO
| Title: | /Clonidine_Clusters/ACN_Clusters Clonidine_ACN_2b |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200699 |
| 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 | 1.721987 |
| Cl2 | C11 | 1.722221 |
| N3 | C6 | 1.460043 |
| N3 | C8 | 1.334719 |
| N3 | H19 | 1.007159 |
| N4 | C9 | 1.416694 |
| N4 | C8 | 1.327175 |
| N4 | H20 | 1.014124 |
| N5 | C7 | 1.460870 |
| N5 | C8 | 1.322031 |
| N5 | H24 | 1.020344 |
| C6 | C7 | 1.538193 |
| C6 | H15 | 1.091509 |
| C6 | H16 | 1.087037 |
| C7 | H17 | 1.091117 |
| C7 | H18 | 1.086917 |
| C9 | C10 | 1.394628 |
| C9 | C11 | 1.394371 |
| C10 | C12 | 1.384338 |
| C11 | C13 | 1.384056 |
| C12 | C14 | 1.384320 |
| C12 | H21 | 1.080698 |
| C13 | C14 | 1.384449 |
| C13 | H22 | 1.080766 |
| C14 | H23 | 1.082151 |
| C25 | C27 | 1.452410 |
| C25 | N26 | 1.145959 |
| C27 | H29 | 1.088662 |
| C27 | H30 | 1.088597 |
| C27 | H28 | 1.088585 |
| C31 | C33 | 1.452643 |
| C31 | N32 | 1.144730 |
| C33 | H35 | 1.088588 |
| C33 | H36 | 1.088555 |
| C33 | H34 | 1.088518 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1699.07570966 | Eh |
| Nuclear Repulsion | 1785.44198050 | Eh |
| Electronic Energy | -3484.51769016 | Eh |
| One Electron Energy | -5857.61339137 | Eh |
| Two Electron Energy | 2373.09570121 | Eh |
| Potential Energy | -3393.41014666 | Eh |
| Kinetic Energy | 1694.33443700 | Eh |
| Virial Ratio | 2.00279831 | |
| Dispersion correction | -0.018130400 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.61018 | -2.90662 | -0.29644 |
| y | 6.62131 | -5.70412 | 0.91719 |
| z | -4.96558 | 4.80979 | -0.15579 |
| μ [Debye] | 2.48184 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1699.07570966 | Eh |
| Final Single Point Energy | -1699.09363585 | |
| Nuclear Repulsion | 1785.4419805 | Eh |
| Zero point vibrational energy | 0.28272089 | Eh |
| Dispersion correction | -0.018130400 | Eh |
Report data
This HTML file
