GENERAL INFO
| Title: | Cyflumetofen_CONF394_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347425 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H24F3NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.334942 |
| F2 | C27 | 1.339749 |
| F3 | C27 | 1.338312 |
| O4 | C21 | 1.312240 |
| O4 | C28 | 1.440554 |
| O5 | C20 | 1.201158 |
| O6 | C21 | 1.196168 |
| O7 | C31 | 1.406236 |
| O7 | C32 | 1.409458 |
| N8 | C23 | 1.150220 |
| C9 | C12 | 1.533255 |
| C9 | C11 | 1.527413 |
| C9 | C13 | 1.532773 |
| C9 | C10 | 1.523005 |
| C10 | C17 | 1.395451 |
| C10 | C16 | 1.392134 |
| C11 | H34 | 1.090723 |
| C11 | H33 | 1.091185 |
| C11 | H35 | 1.091336 |
| C12 | H36 | 1.090817 |
| C12 | H38 | 1.091763 |
| C12 | H37 | 1.091320 |
| C13 | H40 | 1.091632 |
| C13 | H39 | 1.090452 |
| C13 | H41 | 1.091375 |
| C14 | C21 | 1.549176 |
| C14 | C15 | 1.523459 |
| C14 | C20 | 1.556703 |
| C14 | C23 | 1.458507 |
| C15 | C18 | 1.389158 |
| C15 | C19 | 1.390574 |
| C16 | H42 | 1.080747 |
| C16 | C18 | 1.386832 |
| C17 | H43 | 1.082552 |
| C17 | C19 | 1.384477 |
| C18 | H44 | 1.081426 |
| C19 | H45 | 1.082274 |
| C20 | C22 | 1.490657 |
| C22 | C24 | 1.402648 |
| C22 | C25 | 1.390517 |
| C24 | C26 | 1.386430 |
| C24 | C27 | 1.503057 |
| C25 | C29 | 1.386430 |
| C25 | H46 | 1.081038 |
| C26 | C30 | 1.387555 |
| C26 | H47 | 1.080629 |
| C28 | H48 | 1.088426 |
| C28 | C31 | 1.506713 |
| C28 | H49 | 1.089608 |
| C29 | C30 | 1.382649 |
| C29 | H50 | 1.081081 |
| C30 | H51 | 1.081208 |
| C31 | H53 | 1.096691 |
| C31 | H52 | 1.098040 |
| C32 | H54 | 1.095612 |
| C32 | H55 | 1.095533 |
| C32 | H56 | 1.088824 |
Solvation input
| CPCM Dielectric | -0.04617092Eh |
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 | -1584.34791929 | Eh |
| Nuclear Repulsion | 3438.45096106 | Eh |
| Electronic Energy | -5022.79888034 | Eh |
| One Electron Energy | -9008.69588421 | Eh |
| Two Electron Energy | 3985.89700386 | Eh |
| Potential Energy | -3162.24813387 | Eh |
| Kinetic Energy | 1577.90021458 | Eh |
| Virial Ratio | 2.00408626 | |
| Dispersion correction | -0.032936459 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.93559 | -53.51648 | 0.41911 |
| y | 0.33564 | 0.84643 | 1.18208 |
| z | -4.27366 | 5.67158 | 1.39791 |
| μ [Debye] | 4.77365 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34791929 | Eh |
| Final Single Point Energy | -1584.38085575 | |
| CPCM Dielectric | -0.04617092 | Eh |
| Nuclear Repulsion | 3438.45096106 | Eh |
| Dispersion correction | -0.032936459 | Eh |
Report data
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