GENERAL INFO
| Title: | Acrinathrin_CONF399_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453188 |
| 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 | 1.332543 |
| F2 | C30 | 1.332657 |
| F3 | C30 | 1.330248 |
| F4 | C31 | 1.331929 |
| F5 | C31 | 1.330847 |
| F6 | C31 | 1.333309 |
| O7 | C19 | 1.343946 |
| O7 | C21 | 1.421565 |
| O8 | C19 | 1.204902 |
| O9 | C22 | 1.356856 |
| O9 | C26 | 1.404148 |
| O10 | C22 | 1.201854 |
| O11 | C33 | 1.369522 |
| O11 | C28 | 1.361173 |
| N12 | C24 | 1.149032 |
| C13 | C17 | 1.508330 |
| C13 | C15 | 1.517532 |
| C13 | C14 | 1.488018 |
| C13 | C16 | 1.511268 |
| C14 | C15 | 1.528335 |
| C14 | H39 | 1.085491 |
| C14 | C18 | 1.478216 |
| C15 | C19 | 1.469819 |
| C15 | H40 | 1.083206 |
| C16 | H41 | 1.090986 |
| C16 | H42 | 1.091668 |
| C16 | H43 | 1.091399 |
| C17 | H44 | 1.086199 |
| C17 | H46 | 1.091668 |
| C17 | H45 | 1.091372 |
| C18 | C20 | 1.337201 |
| C18 | H47 | 1.084777 |
| C20 | C22 | 1.462000 |
| C20 | H48 | 1.082116 |
| C21 | H49 | 1.094109 |
| C21 | C24 | 1.470783 |
| C21 | C23 | 1.506450 |
| C23 | C27 | 1.390835 |
| C23 | C25 | 1.385105 |
| C25 | H50 | 1.083578 |
| C25 | C28 | 1.389918 |
| C26 | C30 | 1.528878 |
| C26 | C31 | 1.528074 |
| C26 | H51 | 1.096248 |
| C27 | C29 | 1.384574 |
| C27 | H52 | 1.082436 |
| C28 | C32 | 1.388334 |
| C29 | H53 | 1.082010 |
| C29 | C32 | 1.388535 |
| C32 | H54 | 1.082481 |
| C33 | C34 | 1.389391 |
| C33 | C35 | 1.387273 |
| C34 | H55 | 1.083132 |
| C34 | C36 | 1.387407 |
| C35 | C37 | 1.387618 |
| C35 | H56 | 1.082900 |
| C36 | H57 | 1.082408 |
| C36 | C38 | 1.388799 |
| C37 | C38 | 1.387679 |
| C37 | H58 | 1.082404 |
| C38 | H59 | 1.082028 |
Solvation input
| CPCM Dielectric | -0.04046764Eh |
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 | -2033.58818762 | Eh |
| Nuclear Repulsion | 4290.10144737 | Eh |
| Electronic Energy | -6323.68963499 | Eh |
| One Electron Energy | -11328.82843510 | Eh |
| Two Electron Energy | 5005.13880011 | Eh |
| Potential Energy | -4059.36287374 | Eh |
| Kinetic Energy | 2025.77468612 | Eh |
| Virial Ratio | 2.00385704 | |
| Dispersion correction | -0.032200900 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -65.39336 | 63.27376 | -2.11960 |
| y | -20.71091 | 20.50302 | -0.20789 |
| z | -6.94790 | 5.09680 | -1.85110 |
| μ [Debye] | 7.17241 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58818762 | Eh |
| Final Single Point Energy | -2033.62038852 | |
| CPCM Dielectric | -0.04046764 | Eh |
| Nuclear Repulsion | 4290.10144737 | Eh |
| Dispersion correction | -0.032200900 | Eh |
Report data
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