GENERAL INFO
| Title: | AMIODARONE_5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/286174 |
| 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 | 2.083797 |
| I2 | C31 | 2.090507 |
| O3 | C12 | 1.370062 |
| O3 | C8 | 1.349727 |
| O4 | C18 | 1.420054 |
| O4 | C25 | 1.371270 |
| O5 | C15 | 1.210555 |
| N6 | C17 | 1.503056 |
| N6 | C16 | 1.501919 |
| N6 | C13 | 1.500808 |
| N6 | H61 | 1.028651 |
| C7 | C10 | 1.531452 |
| C7 | C8 | 1.487698 |
| C7 | H33 | 1.093299 |
| C7 | H32 | 1.089079 |
| C8 | C9 | 1.367072 |
| C9 | C15 | 1.463694 |
| C9 | C11 | 1.451175 |
| C10 | C14 | 1.523263 |
| C10 | H35 | 1.094118 |
| C10 | H34 | 1.092077 |
| C11 | C19 | 1.393312 |
| C11 | C12 | 1.387735 |
| C12 | C21 | 1.380875 |
| C13 | C18 | 1.509964 |
| C13 | H36 | 1.087203 |
| C13 | H37 | 1.086857 |
| C14 | C22 | 1.522209 |
| C14 | H38 | 1.097188 |
| C14 | H39 | 1.093935 |
| C15 | C20 | 1.508379 |
| C16 | C23 | 1.514419 |
| C16 | H40 | 1.089510 |
| C16 | H41 | 1.089076 |
| C17 | C24 | 1.513787 |
| C17 | H43 | 1.089814 |
| C17 | H42 | 1.089805 |
| C18 | H44 | 1.095348 |
| C18 | H45 | 1.092367 |
| C19 | C26 | 1.382316 |
| C19 | H46 | 1.080860 |
| C20 | C29 | 1.387716 |
| C20 | C28 | 1.386188 |
| C21 | C27 | 1.383609 |
| C21 | H47 | 1.080968 |
| C22 | H50 | 1.091968 |
| C22 | H48 | 1.090935 |
| C22 | H49 | 1.090623 |
| C23 | H51 | 1.090721 |
| C23 | H52 | 1.089137 |
| C23 | H53 | 1.088518 |
| C24 | H55 | 1.089639 |
| C24 | H56 | 1.088757 |
| C24 | H54 | 1.088655 |
| C25 | C31 | 1.392987 |
| C25 | C30 | 1.391408 |
| C26 | C27 | 1.399205 |
| C26 | H57 | 1.082071 |
| C27 | H58 | 1.082025 |
| C28 | C30 | 1.385818 |
| C28 | H59 | 1.081628 |
| C29 | C31 | 1.382479 |
| C29 | H60 | 1.081858 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1846.59566779 | Eh |
| Nuclear Repulsion | 3764.59740837 | Eh |
| Electronic Energy | -5611.19307616 | Eh |
| One Electron Energy | -10201.92084294 | Eh |
| Two Electron Energy | 4590.72776678 | Eh |
| Potential Energy | -3318.08741054 | Eh |
| Kinetic Energy | 1471.49174275 | Eh |
| Virial Ratio | 2.25491405 | |
| Dispersion correction | -0.038196278 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -176.43182 | 183.71984 | 7.28801 |
| y | 22.81949 | -21.36035 | 1.45914 |
| z | 90.06854 | -88.70283 | 1.36571 |
| μ [Debye] | 19.20856 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1846.59566779 | Eh |
| Final Single Point Energy | -1846.63768472 | |
| Nuclear Repulsion | 3764.59740837 | Eh |
| Zero point vibrational energy | 0.51165069 | Eh |
| Dispersion correction | -0.038196278 | Eh |
| Total enthalpy | -1846.09331264 | Eh |
| Final Gibbs free energy | -1846.18646201 | Eh |
Report data
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