GENERAL INFO
| Title: | Cyflumetofen_CONF554_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347407 |
| 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 | 1.333421 |
| F2 | C27 | 1.341773 |
| F3 | C27 | 1.337246 |
| O4 | C21 | 1.311828 |
| O4 | C28 | 1.442454 |
| O5 | C20 | 1.200998 |
| O6 | C21 | 1.197547 |
| O7 | C32 | 1.408349 |
| O7 | C31 | 1.406242 |
| N8 | C23 | 1.150038 |
| C9 | C13 | 1.533226 |
| C9 | C10 | 1.523222 |
| C9 | C12 | 1.533801 |
| C9 | C11 | 1.526935 |
| C10 | C17 | 1.390529 |
| C10 | C16 | 1.397592 |
| C11 | H34 | 1.091070 |
| C11 | H35 | 1.091546 |
| C11 | H33 | 1.091395 |
| C12 | H37 | 1.091576 |
| C12 | H36 | 1.090934 |
| C12 | H38 | 1.091937 |
| C13 | H39 | 1.090629 |
| C13 | H40 | 1.091840 |
| C13 | H41 | 1.091384 |
| C14 | C21 | 1.545000 |
| C14 | C15 | 1.522309 |
| C14 | C20 | 1.556277 |
| C14 | C23 | 1.458359 |
| C15 | C19 | 1.385386 |
| C15 | C18 | 1.393886 |
| C16 | H42 | 1.082629 |
| C16 | C18 | 1.381914 |
| C17 | C19 | 1.389908 |
| C17 | H43 | 1.080909 |
| C18 | H44 | 1.081905 |
| C19 | H45 | 1.082420 |
| C20 | C22 | 1.492133 |
| C22 | C24 | 1.402054 |
| C22 | C25 | 1.390049 |
| C24 | C26 | 1.385858 |
| C24 | C27 | 1.501996 |
| C25 | C29 | 1.387132 |
| C25 | H46 | 1.080615 |
| C26 | C30 | 1.387880 |
| C26 | H47 | 1.080677 |
| C28 | H48 | 1.088394 |
| C28 | C31 | 1.506625 |
| C28 | H49 | 1.089583 |
| C29 | C30 | 1.382580 |
| C29 | H50 | 1.081233 |
| C30 | H51 | 1.081179 |
| C31 | H53 | 1.098593 |
| C31 | H52 | 1.097554 |
| C32 | H56 | 1.088832 |
| C32 | H55 | 1.095536 |
| C32 | H54 | 1.095558 |
Solvation input
| CPCM Dielectric | -0.04490235Eh |
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 | -1584.34902464 | Eh |
| Nuclear Repulsion | 3442.72178891 | Eh |
| Electronic Energy | -5027.07081355 | Eh |
| One Electron Energy | -9017.36939974 | Eh |
| Two Electron Energy | 3990.29858619 | Eh |
| Potential Energy | -3162.24492835 | Eh |
| Kinetic Energy | 1577.89590371 | Eh |
| Virial Ratio | 2.00408970 | |
| Dispersion correction | -0.033200938 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.47508 | -52.74729 | 1.72780 |
| y | 3.26217 | -1.72808 | 1.53408 |
| z | -5.95528 | 6.44396 | 0.48868 |
| μ [Debye] | 6.00290 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34902464 | Eh |
| Final Single Point Energy | -1584.38222558 | |
| CPCM Dielectric | -0.04490235 | Eh |
| Nuclear Repulsion | 3442.72178891 | Eh |
| Dispersion correction | -0.033200938 | Eh |
Report data
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