GENERAL INFO
| Title: | AMIODARONE_7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286172 |
| 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 | 2.083015 |
| I2 | C31 | 2.078751 |
| O3 | C12 | 1.379768 |
| O3 | C8 | 1.323624 |
| O4 | C18 | 1.452504 |
| O4 | C25 | 1.322447 |
| O5 | C15 | 1.309228 |
| O5 | H61 | 0.965824 |
| N6 | C17 | 1.455666 |
| N6 | C16 | 1.455377 |
| N6 | C13 | 1.444040 |
| C7 | C10 | 1.538258 |
| C7 | C8 | 1.484348 |
| C7 | H32 | 1.092137 |
| C7 | H33 | 1.090505 |
| C8 | C9 | 1.388404 |
| C9 | C11 | 1.461040 |
| C9 | C15 | 1.419332 |
| C10 | C14 | 1.523885 |
| C10 | H35 | 1.100169 |
| C10 | H34 | 1.092400 |
| C11 | C19 | 1.394021 |
| C11 | C12 | 1.386735 |
| C12 | C21 | 1.378696 |
| C13 | C18 | 1.519599 |
| C13 | H37 | 1.098381 |
| C13 | H36 | 1.092634 |
| C14 | C22 | 1.522194 |
| C14 | H38 | 1.094062 |
| C14 | H39 | 1.093136 |
| C15 | C20 | 1.430708 |
| C16 | C23 | 1.519926 |
| C16 | H41 | 1.101136 |
| C16 | H40 | 1.091787 |
| C17 | C24 | 1.527808 |
| C17 | H43 | 1.093587 |
| C17 | H42 | 1.092092 |
| C18 | H45 | 1.088082 |
| C18 | H44 | 1.086626 |
| C19 | C26 | 1.381966 |
| C19 | H46 | 1.081383 |
| C20 | C29 | 1.403672 |
| C20 | C28 | 1.400133 |
| C21 | C27 | 1.382880 |
| C21 | H47 | 1.080680 |
| C22 | H50 | 1.091642 |
| C22 | H48 | 1.091040 |
| C22 | H49 | 1.089060 |
| C23 | H52 | 1.092162 |
| C23 | H53 | 1.090183 |
| C23 | H51 | 1.090100 |
| C24 | H55 | 1.092102 |
| C24 | H56 | 1.090418 |
| C24 | H54 | 1.090364 |
| C25 | C31 | 1.415112 |
| C25 | C30 | 1.411060 |
| C26 | C27 | 1.398067 |
| C26 | H57 | 1.081627 |
| C27 | H58 | 1.081523 |
| C28 | C30 | 1.375992 |
| C28 | H59 | 1.080767 |
| C29 | C31 | 1.372085 |
| C29 | H60 | 1.080688 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1846.55589389 | Eh |
| Nuclear Repulsion | 3684.09137055 | Eh |
| Electronic Energy | -5530.64726445 | Eh |
| One Electron Energy | -10039.76590817 | Eh |
| Two Electron Energy | 4509.11864373 | Eh |
| Potential Energy | -3318.00889778 | Eh |
| Kinetic Energy | 1471.45300389 | Eh |
| Virial Ratio | 2.25492006 | |
| Dispersion correction | -0.034364839 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -265.41635 | 260.88970 | -4.52664 |
| y | 25.41427 | -24.97875 | 0.43552 |
| z | 163.99422 | -162.76130 | 1.23293 |
| μ [Debye] | 11.97624 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1846.55589389 | Eh |
| Final Single Point Energy | -1846.59449759 | |
| Nuclear Repulsion | 3684.09137055 | Eh |
| Zero point vibrational energy | 0.5085912 | Eh |
| Dispersion correction | -0.034364839 | Eh |
| Total enthalpy | -1846.05268285 | Eh |
| Final Gibbs free energy | -1846.14756523 | Eh |
Report data
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