GENERAL INFO
| Title: | Acrinathrin_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453219 |
| 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 | 1.331167 |
| F2 | C30 | 1.333697 |
| F3 | C30 | 1.331988 |
| F4 | C31 | 1.333401 |
| F5 | C31 | 1.331380 |
| F6 | C31 | 1.330622 |
| O7 | C21 | 1.424798 |
| O7 | C19 | 1.338793 |
| O8 | C19 | 1.205118 |
| O9 | C26 | 1.403444 |
| O9 | C22 | 1.357785 |
| O10 | C22 | 1.201573 |
| O11 | C33 | 1.373397 |
| O11 | C28 | 1.359312 |
| N12 | C24 | 1.148215 |
| C13 | C15 | 1.520817 |
| C13 | C16 | 1.511480 |
| C13 | C17 | 1.508594 |
| C13 | C14 | 1.489466 |
| C14 | C18 | 1.477123 |
| C14 | C15 | 1.524644 |
| C14 | H39 | 1.085599 |
| C15 | H40 | 1.083254 |
| C15 | C19 | 1.472184 |
| C16 | H41 | 1.091607 |
| C16 | H42 | 1.091453 |
| C16 | H43 | 1.090841 |
| C17 | H45 | 1.086247 |
| C17 | H44 | 1.091692 |
| C17 | H46 | 1.091079 |
| C18 | H47 | 1.084710 |
| C18 | C20 | 1.337222 |
| C20 | H48 | 1.081946 |
| C20 | C22 | 1.459845 |
| C21 | H49 | 1.093598 |
| C21 | C23 | 1.508239 |
| C21 | C24 | 1.465125 |
| C23 | C27 | 1.391595 |
| C23 | C25 | 1.385431 |
| C25 | H50 | 1.083519 |
| C25 | C28 | 1.392170 |
| C26 | C30 | 1.529047 |
| C26 | H51 | 1.096350 |
| C26 | C31 | 1.527282 |
| C27 | C29 | 1.383547 |
| C27 | H52 | 1.083017 |
| C28 | C32 | 1.388444 |
| C29 | H53 | 1.082027 |
| C29 | C32 | 1.388414 |
| C32 | H54 | 1.081289 |
| C33 | C35 | 1.386095 |
| C33 | C34 | 1.388265 |
| C34 | H55 | 1.083157 |
| C34 | C36 | 1.387038 |
| C35 | H56 | 1.082064 |
| C35 | C37 | 1.388469 |
| C36 | H57 | 1.082377 |
| C36 | C38 | 1.389244 |
| C37 | H58 | 1.082438 |
| C37 | C38 | 1.387411 |
| C38 | H59 | 1.082094 |
Solvation input
| CPCM Dielectric | -0.03955845Eh |
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 | -2033.58558531 | Eh |
| Nuclear Repulsion | 4583.41057285 | Eh |
| Electronic Energy | -6616.99615816 | Eh |
| One Electron Energy | -11913.91700710 | Eh |
| Two Electron Energy | 5296.92084894 | Eh |
| Potential Energy | -4059.36551998 | Eh |
| Kinetic Energy | 2025.77993468 | Eh |
| Virial Ratio | 2.00385316 | |
| Dispersion correction | -0.037435388 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.31509 | 44.99956 | 0.68447 |
| y | 5.99148 | -4.99787 | 0.99361 |
| z | -3.02428 | 3.87151 | 0.84722 |
| μ [Debye] | 3.74736 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58558531 | Eh |
| Final Single Point Energy | -2033.62302069 | |
| CPCM Dielectric | -0.03955845 | Eh |
| Nuclear Repulsion | 4583.41057285 | Eh |
| Dispersion correction | -0.037435388 | Eh |
Report data
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