GENERAL INFO
| Title: | Cyflumetofen_CONF887_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347365 |
| 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 | 1.344873 |
| F2 | C27 | 1.338055 |
| F3 | C27 | 1.331714 |
| O4 | C21 | 1.307153 |
| O4 | C28 | 1.440402 |
| O5 | C20 | 1.199054 |
| O6 | C21 | 1.201397 |
| O7 | C31 | 1.405968 |
| O7 | C32 | 1.409256 |
| N8 | C23 | 1.149615 |
| C9 | C11 | 1.533704 |
| C9 | C12 | 1.533330 |
| C9 | C10 | 1.522623 |
| C9 | C13 | 1.527007 |
| C10 | C16 | 1.390464 |
| C10 | C17 | 1.396891 |
| C11 | H35 | 1.090870 |
| C11 | H33 | 1.091810 |
| C11 | H34 | 1.091551 |
| C12 | H36 | 1.090531 |
| C12 | H37 | 1.091779 |
| C12 | H38 | 1.091427 |
| C13 | H41 | 1.091423 |
| C13 | H40 | 1.090938 |
| C13 | H39 | 1.091553 |
| C14 | C15 | 1.531347 |
| C14 | C23 | 1.461470 |
| C14 | C21 | 1.539255 |
| C14 | C20 | 1.555940 |
| C15 | C18 | 1.386472 |
| C15 | C19 | 1.393251 |
| C16 | H42 | 1.080925 |
| C16 | C18 | 1.388925 |
| C17 | H43 | 1.082576 |
| C17 | C19 | 1.382596 |
| C18 | H44 | 1.082224 |
| C19 | H45 | 1.081001 |
| C20 | C22 | 1.493308 |
| C22 | C24 | 1.398247 |
| C22 | C25 | 1.388803 |
| C24 | C26 | 1.386233 |
| C24 | C27 | 1.500341 |
| C25 | C29 | 1.387086 |
| C25 | H46 | 1.081398 |
| C26 | C30 | 1.387163 |
| C26 | H47 | 1.080864 |
| C28 | C31 | 1.507123 |
| C28 | H48 | 1.089827 |
| C28 | H49 | 1.087906 |
| C29 | C30 | 1.383851 |
| C29 | H50 | 1.081110 |
| C30 | H51 | 1.081106 |
| C31 | H52 | 1.097915 |
| C31 | H53 | 1.098553 |
| C32 | H55 | 1.095314 |
| C32 | H56 | 1.088904 |
| C32 | H54 | 1.095411 |
Solvation input
| CPCM Dielectric | -0.04983497Eh |
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 | -1584.34612015 | Eh |
| Nuclear Repulsion | 3454.84519833 | Eh |
| Electronic Energy | -5039.19131849 | Eh |
| One Electron Energy | -9041.69673954 | Eh |
| Two Electron Energy | 4002.50542105 | Eh |
| Potential Energy | -3162.25689743 | Eh |
| Kinetic Energy | 1577.91077727 | Eh |
| Virial Ratio | 2.00407839 | |
| Dispersion correction | -0.033457667 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.57887 | -54.73999 | 2.83887 |
| y | 6.69822 | -3.93994 | 2.75828 |
| z | -11.39352 | 10.91693 | -0.47659 |
| μ [Debye] | 10.13360 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34612015 | Eh |
| Final Single Point Energy | -1584.37957782 | |
| CPCM Dielectric | -0.04983497 | Eh |
| Nuclear Repulsion | 3454.84519833 | Eh |
| Dispersion correction | -0.033457667 | Eh |
Report data
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