GENERAL INFO
| Title: | AMIODARONE_4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286175 |
| 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 | 2.089593 |
| I2 | C31 | 2.086799 |
| O3 | C12 | 1.364473 |
| O3 | C8 | 1.349518 |
| O4 | C18 | 1.420739 |
| O4 | C25 | 1.368672 |
| O5 | C15 | 1.211366 |
| N6 | C17 | 1.506602 |
| N6 | C16 | 1.502960 |
| N6 | C13 | 1.495163 |
| N6 | H61 | 1.028675 |
| C7 | C10 | 1.532678 |
| C7 | C8 | 1.482209 |
| C7 | H33 | 1.093322 |
| C7 | H32 | 1.087872 |
| C8 | C9 | 1.366629 |
| C9 | C15 | 1.466404 |
| C9 | C11 | 1.454923 |
| C10 | C14 | 1.523557 |
| C10 | H35 | 1.094735 |
| C10 | H34 | 1.093055 |
| C11 | C19 | 1.396256 |
| C11 | C12 | 1.391507 |
| C12 | C21 | 1.380914 |
| C13 | C18 | 1.518653 |
| C13 | H37 | 1.089564 |
| C13 | H36 | 1.087888 |
| C14 | C22 | 1.522519 |
| C14 | H38 | 1.093886 |
| C14 | H39 | 1.093840 |
| C15 | C20 | 1.508432 |
| C16 | C23 | 1.515131 |
| C16 | H40 | 1.089475 |
| C16 | H41 | 1.088423 |
| C17 | C24 | 1.514215 |
| C17 | H42 | 1.089382 |
| C17 | H43 | 1.087644 |
| C18 | H45 | 1.090272 |
| C18 | H44 | 1.089672 |
| C19 | C26 | 1.382692 |
| C19 | H46 | 1.081938 |
| C20 | C29 | 1.386880 |
| C20 | C28 | 1.386139 |
| C21 | C27 | 1.383070 |
| C21 | H47 | 1.081067 |
| C22 | H50 | 1.091992 |
| C22 | H48 | 1.091675 |
| C22 | H49 | 1.089987 |
| C23 | H51 | 1.089736 |
| C23 | H53 | 1.088857 |
| C23 | H52 | 1.088315 |
| C24 | H55 | 1.089500 |
| C24 | H56 | 1.088886 |
| C24 | H54 | 1.088641 |
| C25 | C31 | 1.396661 |
| C25 | C30 | 1.393199 |
| C26 | C27 | 1.397911 |
| C26 | H57 | 1.082234 |
| C27 | H58 | 1.081848 |
| C28 | C30 | 1.383620 |
| C28 | H59 | 1.081534 |
| C29 | C31 | 1.384848 |
| C29 | H60 | 1.081804 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1846.59364442 | Eh |
| Nuclear Repulsion | 3694.66892195 | Eh |
| Electronic Energy | -5541.26256638 | Eh |
| One Electron Energy | -10062.57914933 | Eh |
| Two Electron Energy | 4521.31658295 | Eh |
| Potential Energy | -3318.05973195 | Eh |
| Kinetic Energy | 1471.46608753 | Eh |
| Virial Ratio | 2.25493456 | |
| Dispersion correction | -0.034642902 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -239.30758 | 245.87313 | 6.56555 |
| y | -92.01846 | 89.02313 | -2.99533 |
| z | -64.33870 | 62.90387 | -1.43483 |
| μ [Debye] | 18.70203 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1846.59364442 | Eh |
| Final Single Point Energy | -1846.63250341 | |
| Nuclear Repulsion | 3694.66892195 | Eh |
| Zero point vibrational energy | 0.51173523 | Eh |
| Dispersion correction | -0.034642902 | Eh |
| Total enthalpy | -1846.08785626 | Eh |
| Final Gibbs free energy | -1846.18253398 | Eh |
Report data
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