GENERAL INFO
| Title: | Acrinathrin_CONF88_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453221 |
| 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 | 1.332947 |
| F2 | C30 | 1.331393 |
| F3 | C30 | 1.331391 |
| F4 | C31 | 1.333866 |
| F5 | C31 | 1.331629 |
| F6 | C31 | 1.331152 |
| O7 | C19 | 1.350557 |
| O7 | C21 | 1.419392 |
| O8 | C19 | 1.203149 |
| O9 | C22 | 1.355733 |
| O9 | C26 | 1.403939 |
| O10 | C22 | 1.202099 |
| O11 | C28 | 1.360618 |
| O11 | C33 | 1.370912 |
| N12 | C24 | 1.148512 |
| C13 | C17 | 1.507939 |
| C13 | C15 | 1.523433 |
| C13 | C16 | 1.509386 |
| C13 | C14 | 1.488424 |
| C14 | C15 | 1.516112 |
| C14 | H39 | 1.087919 |
| C14 | C18 | 1.479510 |
| C15 | C19 | 1.469776 |
| C15 | H40 | 1.083136 |
| C16 | H43 | 1.091464 |
| C16 | H41 | 1.090781 |
| C16 | H42 | 1.091684 |
| C17 | H45 | 1.087469 |
| C17 | H44 | 1.091688 |
| C17 | H46 | 1.091207 |
| C18 | H47 | 1.085553 |
| C18 | C20 | 1.335433 |
| C20 | C22 | 1.461466 |
| C20 | H48 | 1.082296 |
| C21 | H49 | 1.093060 |
| C21 | C24 | 1.468527 |
| C21 | C23 | 1.507419 |
| C23 | C27 | 1.390160 |
| C23 | C25 | 1.387756 |
| C25 | H50 | 1.083159 |
| C25 | C28 | 1.390444 |
| C26 | H51 | 1.096370 |
| C26 | C31 | 1.529902 |
| C26 | C30 | 1.528661 |
| C27 | C29 | 1.385535 |
| C27 | H52 | 1.083088 |
| C28 | C32 | 1.388245 |
| C29 | C32 | 1.386350 |
| C29 | H53 | 1.081911 |
| C32 | H54 | 1.082755 |
| C33 | C35 | 1.386539 |
| C33 | C34 | 1.389291 |
| C34 | C36 | 1.387124 |
| C34 | H55 | 1.083069 |
| C35 | H56 | 1.082752 |
| C35 | C37 | 1.388128 |
| C36 | H57 | 1.082296 |
| C36 | C38 | 1.388855 |
| C37 | C38 | 1.387417 |
| C37 | H58 | 1.082293 |
| C38 | H59 | 1.082021 |
Solvation input
| CPCM Dielectric | -0.03601530Eh |
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 | -2033.58775262 | Eh |
| Nuclear Repulsion | 4370.66823531 | Eh |
| Electronic Energy | -6404.25598794 | Eh |
| One Electron Energy | -11489.86032893 | Eh |
| Two Electron Energy | 5085.60434099 | Eh |
| Potential Energy | -4059.35881073 | Eh |
| Kinetic Energy | 2025.77105811 | Eh |
| Virial Ratio | 2.00385863 | |
| Dispersion correction | -0.032721552 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -60.01441 | 57.60376 | -2.41065 |
| y | -14.58510 | 15.10156 | 0.51646 |
| z | 32.50241 | -30.61682 | 1.88559 |
| μ [Debye] | 7.88917 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58775262 | Eh |
| Final Single Point Energy | -2033.62047418 | |
| CPCM Dielectric | -0.0360153 | Eh |
| Nuclear Repulsion | 4370.66823531 | Eh |
| Dispersion correction | -0.032721552 | Eh |
Report data
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