GENERAL INFO
| Title: | CLOFAZIMINE_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286071 |
| 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 | 1.720922 |
| Cl2 | C33 | 1.725497 |
| N3 | C15 | 1.442733 |
| N3 | C9 | 1.380539 |
| N3 | C7 | 1.355366 |
| N4 | C12 | 1.353593 |
| N4 | C8 | 1.301943 |
| N5 | C23 | 1.423559 |
| N5 | C13 | 1.392435 |
| N5 | H39 | 1.006842 |
| N6 | C17 | 1.462015 |
| N6 | C11 | 1.324905 |
| N6 | H56 | 1.007620 |
| C7 | C8 | 1.447363 |
| C7 | C10 | 1.386666 |
| C8 | C14 | 1.434148 |
| C9 | C12 | 1.410342 |
| C9 | C16 | 1.402648 |
| C10 | C11 | 1.395012 |
| C10 | H34 | 1.077247 |
| C11 | C13 | 1.469504 |
| C12 | C18 | 1.410298 |
| C13 | C14 | 1.347999 |
| C14 | H35 | 1.081984 |
| C15 | C20 | 1.384418 |
| C15 | C19 | 1.384093 |
| C16 | C21 | 1.371173 |
| C16 | H36 | 1.080104 |
| C17 | C25 | 1.525086 |
| C17 | C24 | 1.520990 |
| C17 | H37 | 1.093121 |
| C18 | C22 | 1.365051 |
| C18 | H38 | 1.081507 |
| C19 | C26 | 1.384455 |
| C19 | H40 | 1.082480 |
| C20 | C27 | 1.384336 |
| C20 | H41 | 1.082555 |
| C21 | C22 | 1.406329 |
| C21 | H42 | 1.082076 |
| C22 | H43 | 1.081242 |
| C23 | C30 | 1.391153 |
| C23 | C29 | 1.389085 |
| C24 | H46 | 1.092430 |
| C24 | H44 | 1.090147 |
| C24 | H45 | 1.088605 |
| C25 | H49 | 1.090720 |
| C25 | H48 | 1.090382 |
| C25 | H47 | 1.089707 |
| C26 | C28 | 1.388047 |
| C26 | H50 | 1.081007 |
| C27 | C28 | 1.388219 |
| C27 | H51 | 1.081010 |
| C29 | C31 | 1.385365 |
| C29 | H52 | 1.082954 |
| C30 | C32 | 1.382894 |
| C30 | H53 | 1.083119 |
| C31 | C33 | 1.384814 |
| C31 | H54 | 1.081314 |
| C32 | C33 | 1.387296 |
| C32 | H55 | 1.081236 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2182.04010463 | Eh |
| Nuclear Repulsion | 3449.73922967 | Eh |
| Electronic Energy | -5631.77933431 | Eh |
| One Electron Energy | -9815.29105563 | Eh |
| Two Electron Energy | 4183.51172132 | Eh |
| Potential Energy | -4356.03507361 | Eh |
| Kinetic Energy | 2173.99496898 | Eh |
| Virial Ratio | 2.00370062 | |
| Dispersion correction | -0.031675838 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.17928 | 1.66872 | 1.48944 |
| y | -0.01174 | 0.67391 | 0.66217 |
| z | -14.40468 | 13.44871 | -0.95597 |
| μ [Debye] | 4.80312 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2182.04010463 | Eh |
| Final Single Point Energy | -2182.07641722 | |
| Nuclear Repulsion | 3449.73922967 | Eh |
| Zero point vibrational energy | 0.44874589 | Eh |
| Dispersion correction | -0.031675838 | Eh |
| Total enthalpy | -2181.59887232 | Eh |
| Final Gibbs free energy | -2181.68248563 | Eh |
Report data
This HTML file
