GENERAL INFO
| Title: | CLOFAZIMINE_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286072 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C27H23Cl2N4 |
| 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 | C28 | 1.722181 |
| Cl2 | C33 | 1.722538 |
| N3 | C15 | 1.435715 |
| N3 | C9 | 1.398718 |
| N3 | C7 | 1.376527 |
| N4 | C12 | 1.396155 |
| N4 | C8 | 1.328489 |
| N4 | H56 | 1.008464 |
| N5 | C23 | 1.424671 |
| N5 | C13 | 1.314734 |
| N5 | H39 | 1.018173 |
| N6 | C17 | 1.453441 |
| N6 | C11 | 1.271631 |
| C7 | C8 | 1.473841 |
| C7 | C10 | 1.351566 |
| C8 | C14 | 1.383653 |
| C9 | C16 | 1.393099 |
| C9 | C12 | 1.391881 |
| C10 | C11 | 1.445487 |
| C10 | H34 | 1.077525 |
| C11 | C13 | 1.498974 |
| C12 | C18 | 1.387614 |
| C13 | C14 | 1.388027 |
| C14 | H35 | 1.081382 |
| C15 | C20 | 1.385793 |
| C15 | C19 | 1.385512 |
| C16 | C21 | 1.381643 |
| C16 | H36 | 1.080238 |
| C17 | C25 | 1.528339 |
| C17 | C24 | 1.521271 |
| C17 | H37 | 1.095993 |
| C18 | C22 | 1.379446 |
| C18 | H38 | 1.083573 |
| C19 | C26 | 1.384557 |
| C19 | H40 | 1.082540 |
| C20 | C27 | 1.384287 |
| C20 | H41 | 1.082585 |
| C21 | C22 | 1.390052 |
| C21 | H42 | 1.081454 |
| C22 | H43 | 1.080894 |
| C23 | C29 | 1.387681 |
| C23 | C30 | 1.386511 |
| C24 | H46 | 1.090708 |
| C24 | H45 | 1.089992 |
| C24 | H44 | 1.089749 |
| C25 | H48 | 1.090990 |
| C25 | H49 | 1.090564 |
| C25 | H47 | 1.089627 |
| C26 | C28 | 1.387653 |
| C26 | H50 | 1.081031 |
| C27 | C28 | 1.387825 |
| C27 | H51 | 1.081033 |
| C29 | C31 | 1.383639 |
| C29 | H52 | 1.082650 |
| C30 | C32 | 1.384236 |
| C30 | H53 | 1.082370 |
| C31 | C33 | 1.387430 |
| C31 | H54 | 1.081088 |
| C32 | C33 | 1.386903 |
| C32 | H55 | 1.081020 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2182.02711048 | Eh |
| Nuclear Repulsion | 3385.24260157 | Eh |
| Electronic Energy | -5567.26971205 | Eh |
| One Electron Energy | -9686.47523796 | Eh |
| Two Electron Energy | 4119.20552591 | Eh |
| Potential Energy | -4356.00173791 | Eh |
| Kinetic Energy | 2173.97462743 | Eh |
| Virial Ratio | 2.00370404 | |
| Dispersion correction | -0.029497648 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.53746 | -6.54906 | -0.01161 |
| y | -12.82732 | 14.10494 | 1.27762 |
| z | -1.54844 | 1.42092 | -0.12752 |
| μ [Debye] | 3.26372 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2182.02711048 | Eh |
| Final Single Point Energy | -2182.06143673 | |
| Nuclear Repulsion | 3385.24260157 | Eh |
| Zero point vibrational energy | 0.44852618 | Eh |
| Dispersion correction | -0.029497648 | Eh |
| Total enthalpy | -2181.58394807 | Eh |
| Final Gibbs free energy | -2181.66868581 | Eh |
Report data
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