GENERAL INFO
| Title: | Acrinathrin_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453207 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H21F6NO5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C30 | 1.329655 |
| F2 | C30 | 1.332128 |
| F3 | C30 | 1.333566 |
| F4 | C31 | 1.331951 |
| F5 | C31 | 1.331873 |
| F6 | C31 | 1.334369 |
| O7 | C19 | 1.348817 |
| O7 | C21 | 1.418908 |
| O8 | C19 | 1.203493 |
| O9 | C26 | 1.403725 |
| O9 | C22 | 1.356702 |
| O10 | C22 | 1.201872 |
| O11 | C28 | 1.361671 |
| O11 | C33 | 1.368921 |
| N12 | C24 | 1.148990 |
| C13 | C15 | 1.524345 |
| C13 | C16 | 1.509177 |
| C13 | C17 | 1.508061 |
| C13 | C14 | 1.489283 |
| C14 | C18 | 1.479916 |
| C14 | H39 | 1.087977 |
| C14 | C15 | 1.513926 |
| C15 | H40 | 1.083378 |
| C15 | C19 | 1.468430 |
| C16 | H41 | 1.090714 |
| C16 | H42 | 1.091853 |
| C16 | H43 | 1.091701 |
| C17 | H45 | 1.091867 |
| C17 | H46 | 1.088090 |
| C17 | H44 | 1.091708 |
| C18 | C20 | 1.335173 |
| C18 | H47 | 1.085919 |
| C20 | H48 | 1.082348 |
| C20 | C22 | 1.462032 |
| C21 | H49 | 1.093236 |
| C21 | C23 | 1.506744 |
| C21 | C24 | 1.469496 |
| C23 | C27 | 1.386956 |
| C23 | C25 | 1.391027 |
| C25 | H50 | 1.083902 |
| C25 | C28 | 1.387099 |
| C26 | C30 | 1.530321 |
| C26 | C31 | 1.530951 |
| C26 | H51 | 1.096436 |
| C27 | C29 | 1.388073 |
| C27 | H52 | 1.082465 |
| C28 | C32 | 1.390750 |
| C29 | C32 | 1.383325 |
| C29 | H53 | 1.081930 |
| C32 | H54 | 1.082789 |
| C33 | C34 | 1.387625 |
| C33 | C35 | 1.389983 |
| C34 | C36 | 1.387253 |
| C34 | H55 | 1.083044 |
| C35 | H56 | 1.082978 |
| C35 | C37 | 1.387550 |
| C36 | H57 | 1.082394 |
| C36 | C38 | 1.388184 |
| C37 | C38 | 1.388503 |
| C37 | H58 | 1.082530 |
| C38 | H59 | 1.082127 |
Solvation input
| CPCM Dielectric | -0.03716644Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.58829069 | Eh |
| Nuclear Repulsion | 4364.25800254 | Eh |
| Electronic Energy | -6397.84629324 | Eh |
| One Electron Energy | -11477.67299926 | Eh |
| Two Electron Energy | 5079.82670602 | Eh |
| Potential Energy | -4059.34093445 | Eh |
| Kinetic Energy | 2025.75264375 | Eh |
| Virial Ratio | 2.00386802 | |
| Dispersion correction | -0.032153559 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.53884 | 58.72132 | -2.81751 |
| y | -10.60432 | 11.34973 | 0.74541 |
| z | -27.30496 | 26.08295 | -1.22201 |
| μ [Debye] | 8.03278 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58829069 | Eh |
| Final Single Point Energy | -2033.62044425 | |
| CPCM Dielectric | -0.03716644 | Eh |
| Nuclear Repulsion | 4364.25800254 | Eh |
| Dispersion correction | -0.032153559 | Eh |
Report data
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