GENERAL INFO
| Title: | Cyflumetofen_CONF587_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347404 |
| 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 | 1.338669 |
| F2 | C27 | 1.332507 |
| F3 | C27 | 1.341847 |
| O4 | C21 | 1.309613 |
| O4 | C28 | 1.440196 |
| O5 | C20 | 1.199589 |
| O6 | C21 | 1.198223 |
| O7 | C31 | 1.406684 |
| O7 | C32 | 1.409358 |
| N8 | C23 | 1.150230 |
| C9 | C12 | 1.534125 |
| C9 | C10 | 1.523043 |
| C9 | C13 | 1.532990 |
| C9 | C11 | 1.527433 |
| C10 | C17 | 1.395380 |
| C10 | C16 | 1.393338 |
| C11 | H35 | 1.091460 |
| C11 | H34 | 1.091747 |
| C11 | H33 | 1.091154 |
| C12 | H36 | 1.091598 |
| C12 | H37 | 1.091914 |
| C12 | H38 | 1.091088 |
| C13 | H40 | 1.091743 |
| C13 | H39 | 1.091912 |
| C13 | H41 | 1.090773 |
| C14 | C15 | 1.521677 |
| C14 | C21 | 1.547237 |
| C14 | C23 | 1.459744 |
| C14 | C20 | 1.551404 |
| C15 | C19 | 1.389181 |
| C15 | C18 | 1.389477 |
| C16 | H42 | 1.080977 |
| C16 | C18 | 1.386795 |
| C17 | H43 | 1.082703 |
| C17 | C19 | 1.384499 |
| C18 | H44 | 1.082993 |
| C19 | H45 | 1.082142 |
| C20 | C22 | 1.498130 |
| C22 | C24 | 1.399264 |
| C22 | C25 | 1.390381 |
| C24 | C26 | 1.387178 |
| C24 | C27 | 1.500158 |
| C25 | H46 | 1.080752 |
| C25 | C29 | 1.387547 |
| C26 | H47 | 1.081018 |
| C26 | C30 | 1.386973 |
| C28 | H49 | 1.088614 |
| C28 | C31 | 1.506315 |
| C28 | H48 | 1.089459 |
| C29 | C30 | 1.383438 |
| C29 | H50 | 1.081533 |
| C30 | H51 | 1.081350 |
| C31 | H53 | 1.098382 |
| C31 | H52 | 1.098209 |
| C32 | H56 | 1.095867 |
| C32 | H55 | 1.089371 |
| C32 | H54 | 1.095594 |
Solvation input
| CPCM Dielectric | -0.04390257Eh |
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 | -1584.34518344 | Eh |
| Nuclear Repulsion | 3437.31828564 | Eh |
| Electronic Energy | -5021.66346908 | Eh |
| One Electron Energy | -9006.36486020 | Eh |
| Two Electron Energy | 3984.70139112 | Eh |
| Potential Energy | -3162.23707934 | Eh |
| Kinetic Energy | 1577.89189590 | Eh |
| Virial Ratio | 2.00408982 | |
| Dispersion correction | -0.033099888 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.43867 | -50.79239 | 0.64628 |
| y | -17.42299 | 17.80189 | 0.37890 |
| z | 2.55254 | -0.85098 | 1.70156 |
| μ [Debye] | 4.72565 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34518344 | Eh |
| Final Single Point Energy | -1584.37828333 | |
| CPCM Dielectric | -0.04390257 | Eh |
| Nuclear Repulsion | 3437.31828564 | Eh |
| Dispersion correction | -0.033099888 | Eh |
Report data
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