GENERAL INFO
| Title: | Acrinathrin_CONF236_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453144 |
| 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 | 1.331303 |
| F2 | C30 | 1.331513 |
| F3 | C30 | 1.332931 |
| F4 | C31 | 1.334898 |
| F5 | C31 | 1.330574 |
| F6 | C31 | 1.330980 |
| O7 | C21 | 1.425048 |
| O7 | C19 | 1.343790 |
| O8 | C19 | 1.204124 |
| O9 | C22 | 1.360445 |
| O9 | C26 | 1.403101 |
| O10 | C22 | 1.202297 |
| O11 | C28 | 1.360993 |
| O11 | C33 | 1.371523 |
| N12 | C24 | 1.148255 |
| C13 | C16 | 1.509410 |
| C13 | C17 | 1.509200 |
| C13 | C15 | 1.509782 |
| C13 | C14 | 1.508560 |
| C14 | C15 | 1.528361 |
| C14 | C18 | 1.461682 |
| C14 | H39 | 1.079947 |
| C15 | C19 | 1.472400 |
| C15 | H40 | 1.083373 |
| C16 | H42 | 1.091381 |
| C16 | H43 | 1.091592 |
| C16 | H41 | 1.090316 |
| C17 | H44 | 1.091191 |
| C17 | H45 | 1.085980 |
| C17 | H46 | 1.091404 |
| C18 | H47 | 1.082345 |
| C18 | C20 | 1.341996 |
| C20 | H48 | 1.082171 |
| C20 | C22 | 1.460002 |
| C21 | H49 | 1.094093 |
| C21 | C23 | 1.509491 |
| C21 | C24 | 1.464732 |
| C23 | C27 | 1.390036 |
| C23 | C25 | 1.387669 |
| C25 | C28 | 1.390381 |
| C25 | H50 | 1.083021 |
| C26 | C30 | 1.527310 |
| C26 | H51 | 1.096086 |
| C26 | C31 | 1.529020 |
| C27 | C29 | 1.385642 |
| C27 | H52 | 1.083309 |
| C28 | C32 | 1.388594 |
| C29 | H53 | 1.081956 |
| C29 | C32 | 1.386029 |
| C32 | H54 | 1.082821 |
| C33 | C35 | 1.386195 |
| C33 | C34 | 1.389283 |
| C34 | H55 | 1.083222 |
| C34 | C36 | 1.387024 |
| C35 | H56 | 1.082800 |
| C35 | C37 | 1.388381 |
| C36 | H57 | 1.082342 |
| C36 | C38 | 1.389219 |
| C37 | H58 | 1.082344 |
| C37 | C38 | 1.387554 |
| C38 | H59 | 1.082038 |
Solvation input
| CPCM Dielectric | -0.03635955Eh |
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 | -2033.59127523 | Eh |
| Nuclear Repulsion | 4049.28179081 | Eh |
| Electronic Energy | -6082.87306605 | Eh |
| One Electron Energy | -10844.84931967 | Eh |
| Two Electron Energy | 4761.97625363 | Eh |
| Potential Energy | -4059.34974418 | Eh |
| Kinetic Energy | 2025.75846895 | Eh |
| Virial Ratio | 2.00386660 | |
| Dispersion correction | -0.029132203 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -70.73068 | 70.09336 | -0.63733 |
| y | -42.52683 | 42.16500 | -0.36183 |
| z | 29.66241 | -27.95613 | 1.70628 |
| μ [Debye] | 4.72015 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59127523 | Eh |
| Final Single Point Energy | -2033.62040744 | |
| CPCM Dielectric | -0.03635955 | Eh |
| Nuclear Repulsion | 4049.28179081 | Eh |
| Dispersion correction | -0.029132203 | Eh |
Report data
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