GENERAL INFO
| Title: | Acrinathrin_CONF11_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453230 |
| 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 | 1.331316 |
| F2 | C30 | 1.331998 |
| F3 | C30 | 1.333374 |
| F4 | C31 | 1.332165 |
| F5 | C31 | 1.331547 |
| F6 | C31 | 1.331381 |
| O7 | C19 | 1.349191 |
| O7 | C21 | 1.415996 |
| O8 | C19 | 1.203710 |
| O9 | C22 | 1.358079 |
| O9 | C26 | 1.403587 |
| O10 | C22 | 1.204109 |
| O11 | C28 | 1.369583 |
| O11 | C33 | 1.372282 |
| N12 | C24 | 1.149989 |
| C13 | C17 | 1.508863 |
| C13 | C15 | 1.504879 |
| C13 | C16 | 1.511727 |
| C13 | C14 | 1.498272 |
| C14 | C15 | 1.536994 |
| C14 | C18 | 1.468153 |
| C14 | H39 | 1.081625 |
| C15 | H40 | 1.083618 |
| C15 | C19 | 1.472215 |
| C16 | H42 | 1.091395 |
| C16 | H43 | 1.090843 |
| C16 | H41 | 1.091145 |
| C17 | H44 | 1.091704 |
| C17 | H46 | 1.091178 |
| C17 | H45 | 1.086164 |
| C18 | C20 | 1.339629 |
| C18 | H47 | 1.083824 |
| C20 | H48 | 1.081241 |
| C20 | C22 | 1.459826 |
| C21 | H49 | 1.093591 |
| C21 | C24 | 1.469074 |
| C21 | C23 | 1.516750 |
| C23 | C25 | 1.391880 |
| C23 | C27 | 1.387600 |
| C25 | C28 | 1.385550 |
| C25 | H50 | 1.083736 |
| C26 | C30 | 1.531318 |
| C26 | H51 | 1.096441 |
| C26 | C31 | 1.529278 |
| C27 | H52 | 1.082330 |
| C27 | C29 | 1.388401 |
| C28 | C32 | 1.389655 |
| C29 | C32 | 1.383277 |
| C29 | H53 | 1.081785 |
| C32 | H54 | 1.082616 |
| C33 | C34 | 1.387387 |
| C33 | C35 | 1.390261 |
| C34 | C36 | 1.387856 |
| C34 | H55 | 1.081362 |
| C35 | C37 | 1.387438 |
| C35 | H56 | 1.082734 |
| C36 | C38 | 1.387750 |
| C36 | H57 | 1.082009 |
| C37 | C38 | 1.388461 |
| C37 | H58 | 1.082040 |
| C38 | H59 | 1.081622 |
Solvation input
| CPCM Dielectric | -0.04700491Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.57248274 | Eh |
| Nuclear Repulsion | 4628.48520554 | Eh |
| Electronic Energy | -6662.05768828 | Eh |
| One Electron Energy | -12004.48244566 | Eh |
| Two Electron Energy | 5342.42475738 | Eh |
| Potential Energy | -4059.31403479 | Eh |
| Kinetic Energy | 2025.74155206 | Eh |
| Virial Ratio | 2.00386571 | |
| Dispersion correction | -0.038260466 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.51280 | 48.42880 | 0.91600 |
| y | 8.36648 | -7.55959 | 0.80689 |
| z | 27.44881 | -26.69010 | 0.75871 |
| μ [Debye] | 3.65328 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.57248274 | Eh |
| Final Single Point Energy | -2033.6107432 | |
| CPCM Dielectric | -0.04700491 | Eh |
| Nuclear Repulsion | 4628.48520554 | Eh |
| Dispersion correction | -0.038260466 | Eh |
Report data
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