GENERAL INFO
| Title: | AMIODARONE_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286176 |
| 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 | 2.084123 |
| I2 | C31 | 2.090966 |
| O3 | C12 | 1.365652 |
| O3 | C8 | 1.347150 |
| O4 | C18 | 1.419664 |
| O4 | C25 | 1.371267 |
| O5 | C15 | 1.213338 |
| N6 | C17 | 1.502849 |
| N6 | C16 | 1.501746 |
| N6 | C13 | 1.501054 |
| N6 | H61 | 1.028796 |
| C7 | C10 | 1.534096 |
| C7 | C8 | 1.481085 |
| C7 | H33 | 1.092057 |
| C7 | H32 | 1.089731 |
| C8 | C9 | 1.368217 |
| C9 | C15 | 1.461815 |
| C9 | C11 | 1.454704 |
| C10 | C14 | 1.523173 |
| C10 | H34 | 1.093649 |
| C10 | H35 | 1.092617 |
| C11 | C19 | 1.396037 |
| C11 | C12 | 1.391813 |
| C12 | C21 | 1.380527 |
| C13 | C18 | 1.509898 |
| C13 | H36 | 1.087235 |
| C13 | H37 | 1.086852 |
| C14 | C22 | 1.522567 |
| C14 | H39 | 1.094123 |
| C14 | H38 | 1.093930 |
| C15 | C20 | 1.508899 |
| C16 | C23 | 1.514409 |
| C16 | H40 | 1.089517 |
| C16 | H41 | 1.089095 |
| C17 | C24 | 1.513790 |
| C17 | H42 | 1.089815 |
| C17 | H43 | 1.089795 |
| C18 | H44 | 1.095302 |
| C18 | H45 | 1.092078 |
| C19 | C26 | 1.382684 |
| C19 | H46 | 1.081817 |
| C20 | C29 | 1.388500 |
| C20 | C28 | 1.386666 |
| C21 | C27 | 1.383067 |
| C21 | H47 | 1.081045 |
| C22 | H48 | 1.091699 |
| C22 | H50 | 1.091667 |
| C22 | H49 | 1.090085 |
| C23 | H51 | 1.090693 |
| C23 | H52 | 1.089143 |
| C23 | H53 | 1.088518 |
| C24 | H55 | 1.089644 |
| C24 | H56 | 1.088749 |
| C24 | H54 | 1.088659 |
| C25 | C31 | 1.393143 |
| C25 | C30 | 1.391133 |
| C26 | C27 | 1.397603 |
| C26 | H57 | 1.082250 |
| C27 | H58 | 1.081796 |
| C28 | C30 | 1.386621 |
| C28 | H59 | 1.081656 |
| C29 | C31 | 1.381244 |
| C29 | H60 | 1.081774 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1846.59928024 | Eh |
| Nuclear Repulsion | 3675.73906270 | Eh |
| Electronic Energy | -5522.33834294 | Eh |
| One Electron Energy | -10025.04749156 | Eh |
| Two Electron Energy | 4502.70914862 | Eh |
| Potential Energy | -3318.08165683 | Eh |
| Kinetic Energy | 1471.48237659 | Eh |
| Virial Ratio | 2.25492450 | |
| Dispersion correction | -0.034849851 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 235.53463 | -242.95012 | -7.41549 |
| y | 29.79767 | -30.15862 | -0.36095 |
| z | 55.32962 | -54.43085 | 0.89878 |
| μ [Debye] | 19.00876 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1846.59928024 | Eh |
| Final Single Point Energy | -1846.63827306 | |
| Nuclear Repulsion | 3675.7390627 | Eh |
| Zero point vibrational energy | 0.51160651 | Eh |
| Dispersion correction | -0.034849851 | Eh |
| Total enthalpy | -1846.09384381 | Eh |
| Final Gibbs free energy | -1846.18742571 | Eh |
Report data
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