GENERAL INFO
| Title: | Amiodarone_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286177 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C25H30I2NO3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| I1 | C30 | 2.079221 |
| I2 | C31 | 2.077977 |
| O3 | C12 | 1.386818 |
| O3 | C8 | 1.312811 |
| O4 | C18 | 1.446600 |
| O4 | C25 | 1.335558 |
| O5 | C15 | 1.312734 |
| O5 | H61 | 0.964844 |
| N6 | C16 | 1.459037 |
| N6 | C17 | 1.457777 |
| N6 | C13 | 1.447817 |
| C7 | C10 | 1.541120 |
| C7 | C8 | 1.476041 |
| C7 | H33 | 1.090586 |
| C7 | H32 | 1.088828 |
| C8 | C9 | 1.406371 |
| C9 | C11 | 1.465456 |
| C9 | C15 | 1.392770 |
| C10 | C14 | 1.524058 |
| C10 | H34 | 1.092824 |
| C10 | H35 | 1.092690 |
| C11 | C19 | 1.392719 |
| C11 | C12 | 1.385274 |
| C12 | C21 | 1.376024 |
| C13 | C18 | 1.514954 |
| C13 | H37 | 1.099379 |
| C13 | H36 | 1.090966 |
| C14 | C22 | 1.522368 |
| C14 | H38 | 1.093904 |
| C14 | H39 | 1.093345 |
| C15 | C20 | 1.455069 |
| C16 | C23 | 1.527146 |
| C16 | H40 | 1.092031 |
| C16 | H41 | 1.090717 |
| C17 | C24 | 1.518493 |
| C17 | H43 | 1.101593 |
| C17 | H42 | 1.093170 |
| C18 | H45 | 1.092403 |
| C18 | H44 | 1.091927 |
| C19 | C26 | 1.383965 |
| C19 | H46 | 1.080471 |
| C20 | C29 | 1.396979 |
| C20 | C28 | 1.394695 |
| C21 | C27 | 1.384454 |
| C21 | H47 | 1.080654 |
| C22 | H50 | 1.091526 |
| C22 | H48 | 1.091212 |
| C22 | H49 | 1.089339 |
| C23 | H51 | 1.091778 |
| C23 | H52 | 1.090703 |
| C23 | H53 | 1.090254 |
| C24 | H54 | 1.090584 |
| C24 | H56 | 1.090082 |
| C24 | H55 | 1.090050 |
| C25 | C30 | 1.404573 |
| C25 | C31 | 1.403415 |
| C26 | C27 | 1.395725 |
| C26 | H57 | 1.081655 |
| C27 | H58 | 1.081465 |
| C28 | C30 | 1.379996 |
| C28 | H59 | 1.081520 |
| C29 | C31 | 1.381071 |
| C29 | H60 | 1.083737 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1846.56212845 | Eh |
| Nuclear Repulsion | 3611.84587927 | Eh |
| Electronic Energy | -5458.40800772 | Eh |
| One Electron Energy | -9895.70509755 | Eh |
| Two Electron Energy | 4437.29708984 | Eh |
| Potential Energy | -3318.02080206 | Eh |
| Kinetic Energy | 1471.45867362 | Eh |
| Virial Ratio | 2.25491946 | |
| Dispersion correction | -0.032530839 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 218.27018 | -213.83061 | 4.43957 |
| y | -103.83502 | 103.42594 | -0.40908 |
| z | 107.65315 | -107.34886 | 0.30429 |
| μ [Debye] | 11.35866 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1846.56212845 | Eh |
| Final Single Point Energy | -1846.59867025 | |
| Nuclear Repulsion | 3611.84587927 | Eh |
| Zero point vibrational energy | 0.50880859 | Eh |
| Dispersion correction | -0.032530839 | Eh |
| Total enthalpy | -1846.05665512 | Eh |
| Final Gibbs free energy | -1846.15137929 | Eh |
Report data
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