GENERAL INFO
| Title: | Cyflumetofen_CONF743_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347388 |
| 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 | 1.334260 |
| F2 | C27 | 1.340854 |
| F3 | C27 | 1.337647 |
| O4 | C21 | 1.310538 |
| O4 | C28 | 1.440721 |
| O5 | C20 | 1.201061 |
| O6 | C21 | 1.197405 |
| O7 | C32 | 1.409380 |
| O7 | C31 | 1.407178 |
| N8 | C23 | 1.150065 |
| C9 | C12 | 1.533653 |
| C9 | C11 | 1.527503 |
| C9 | C10 | 1.522703 |
| C9 | C13 | 1.533296 |
| C10 | C16 | 1.395591 |
| C10 | C17 | 1.392285 |
| C11 | H33 | 1.091047 |
| C11 | H34 | 1.091646 |
| C11 | H35 | 1.091388 |
| C12 | H37 | 1.091992 |
| C12 | H36 | 1.091574 |
| C12 | H38 | 1.090907 |
| C13 | H40 | 1.091887 |
| C13 | H41 | 1.091585 |
| C13 | H39 | 1.090699 |
| C14 | C15 | 1.522853 |
| C14 | C21 | 1.546801 |
| C14 | C23 | 1.458825 |
| C14 | C20 | 1.554908 |
| C15 | C18 | 1.390231 |
| C15 | C19 | 1.389277 |
| C16 | H42 | 1.082788 |
| C16 | C18 | 1.384255 |
| C17 | H43 | 1.080899 |
| C17 | C19 | 1.386956 |
| C18 | H44 | 1.082278 |
| C19 | H45 | 1.081911 |
| C20 | C22 | 1.492341 |
| C22 | C25 | 1.390384 |
| C22 | C24 | 1.400727 |
| C24 | C26 | 1.386320 |
| C24 | C27 | 1.502102 |
| C25 | H46 | 1.081041 |
| C25 | C29 | 1.387035 |
| C26 | H47 | 1.081030 |
| C26 | C30 | 1.387495 |
| C28 | H48 | 1.090005 |
| C28 | H49 | 1.088357 |
| C28 | C31 | 1.505840 |
| C29 | C30 | 1.383043 |
| C29 | H50 | 1.081243 |
| C30 | H51 | 1.081236 |
| C31 | H53 | 1.097732 |
| C31 | H52 | 1.098619 |
| C32 | H54 | 1.095705 |
| C32 | H55 | 1.095639 |
| C32 | H56 | 1.089313 |
Solvation input
| CPCM Dielectric | -0.04515874Eh |
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 | -1584.34818010 | Eh |
| Nuclear Repulsion | 3383.23646233 | Eh |
| Electronic Energy | -4967.58464243 | Eh |
| One Electron Energy | -8897.99428549 | Eh |
| Two Electron Energy | 3930.40964307 | Eh |
| Potential Energy | -3162.23891047 | Eh |
| Kinetic Energy | 1577.89073037 | Eh |
| Virial Ratio | 2.00409246 | |
| Dispersion correction | -0.031368628 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.40277 | -54.60545 | 1.79732 |
| y | -20.87593 | 20.78392 | -0.09201 |
| z | -3.71469 | 4.79309 | 1.07839 |
| μ [Debye] | 5.33279 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3481801 | Eh |
| Final Single Point Energy | -1584.37954873 | |
| CPCM Dielectric | -0.04515874 | Eh |
| Nuclear Repulsion | 3383.23646233 | Eh |
| Dispersion correction | -0.031368628 | Eh |
Report data
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