GENERAL INFO
| Title: | Cyflumetofen_CONF484_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347520 |
| 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 | 1.336741 |
| F2 | C27 | 1.335405 |
| F3 | C27 | 1.341055 |
| O4 | C21 | 1.309696 |
| O4 | C28 | 1.440292 |
| O5 | C20 | 1.197034 |
| O6 | C21 | 1.197314 |
| O7 | C31 | 1.403492 |
| O7 | C32 | 1.405965 |
| N8 | C23 | 1.147960 |
| C9 | C12 | 1.527885 |
| C9 | C11 | 1.532750 |
| C9 | C13 | 1.534323 |
| C9 | C10 | 1.523154 |
| C10 | C17 | 1.394519 |
| C10 | C16 | 1.392625 |
| C11 | H33 | 1.092015 |
| C11 | H34 | 1.090620 |
| C11 | H35 | 1.091768 |
| C12 | H37 | 1.091682 |
| C12 | H36 | 1.091399 |
| C12 | H38 | 1.091885 |
| C13 | H40 | 1.091225 |
| C13 | H41 | 1.091973 |
| C13 | H39 | 1.092204 |
| C14 | C21 | 1.545880 |
| C14 | C23 | 1.458774 |
| C14 | C20 | 1.567513 |
| C14 | C15 | 1.523417 |
| C15 | C18 | 1.390622 |
| C15 | C19 | 1.388885 |
| C16 | C18 | 1.385994 |
| C16 | H42 | 1.081009 |
| C17 | H43 | 1.082700 |
| C17 | C19 | 1.384623 |
| C18 | H44 | 1.082297 |
| C19 | H45 | 1.082340 |
| C20 | C22 | 1.499239 |
| C22 | C24 | 1.393983 |
| C22 | C25 | 1.392317 |
| C24 | C27 | 1.497610 |
| C24 | C26 | 1.390078 |
| C25 | C29 | 1.384557 |
| C25 | H46 | 1.080757 |
| C26 | H47 | 1.082773 |
| C26 | C30 | 1.383130 |
| C28 | H48 | 1.088956 |
| C28 | H49 | 1.090122 |
| C28 | C31 | 1.505729 |
| C29 | C30 | 1.385852 |
| C29 | H50 | 1.081699 |
| C30 | H51 | 1.081258 |
| C31 | H52 | 1.098244 |
| C31 | H53 | 1.099418 |
| C32 | H55 | 1.089943 |
| C32 | H54 | 1.097014 |
| C32 | H56 | 1.096786 |
Solvation input
| CPCM Dielectric | -0.03921951Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.35453718 | Eh |
| Nuclear Repulsion | 3562.17952347 | Eh |
| Electronic Energy | -5146.53406065 | Eh |
| One Electron Energy | -9254.06284725 | Eh |
| Two Electron Energy | 4107.52878660 | Eh |
| Potential Energy | -3162.26787052 | Eh |
| Kinetic Energy | 1577.91333334 | Eh |
| Virial Ratio | 2.00408210 | |
| Dispersion correction | -0.037112204 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.10563 | -29.62234 | 0.48329 |
| y | -12.01171 | 12.33262 | 0.32092 |
| z | -43.94445 | 38.72886 | -5.21560 |
| μ [Debye] | 13.33875 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35453718 | Eh |
| Final Single Point Energy | -1584.39164939 | |
| CPCM Dielectric | -0.03921951 | Eh |
| Nuclear Repulsion | 3562.17952347 | Eh |
| Dispersion correction | -0.037112204 | Eh |
Report data
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