GENERAL INFO
| Title: | Cyflumetofen_CONF815_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347370 |
| 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 | 1.345997 |
| F2 | C27 | 1.338166 |
| F3 | C27 | 1.330852 |
| O4 | C21 | 1.311890 |
| O4 | C28 | 1.441468 |
| O5 | C20 | 1.198456 |
| O6 | C21 | 1.197585 |
| O7 | C32 | 1.408767 |
| O7 | C31 | 1.406990 |
| N8 | C23 | 1.150047 |
| C9 | C10 | 1.523102 |
| C9 | C12 | 1.533235 |
| C9 | C11 | 1.533510 |
| C9 | C13 | 1.526991 |
| C10 | C17 | 1.397704 |
| C10 | C16 | 1.390521 |
| C11 | H35 | 1.091898 |
| C11 | H34 | 1.090833 |
| C11 | H33 | 1.091597 |
| C12 | H37 | 1.091514 |
| C12 | H36 | 1.091950 |
| C12 | H38 | 1.090812 |
| C13 | H40 | 1.091450 |
| C13 | H41 | 1.091172 |
| C13 | H39 | 1.091572 |
| C14 | C15 | 1.534487 |
| C14 | C21 | 1.546991 |
| C14 | C23 | 1.459336 |
| C14 | C20 | 1.546793 |
| C15 | C19 | 1.393432 |
| C15 | C18 | 1.384834 |
| C16 | C18 | 1.390777 |
| C16 | H42 | 1.081148 |
| C17 | H43 | 1.082770 |
| C17 | C19 | 1.381603 |
| C18 | H44 | 1.082626 |
| C19 | H45 | 1.082514 |
| C20 | C22 | 1.496958 |
| C22 | C25 | 1.388686 |
| C22 | C24 | 1.395902 |
| C24 | C26 | 1.386878 |
| C24 | C27 | 1.498028 |
| C25 | C29 | 1.387037 |
| C25 | H46 | 1.082265 |
| C26 | C30 | 1.387310 |
| C26 | H47 | 1.081195 |
| C28 | C31 | 1.507568 |
| C28 | H48 | 1.089913 |
| C28 | H49 | 1.088013 |
| C29 | C30 | 1.384470 |
| C29 | H50 | 1.081454 |
| C30 | H51 | 1.081166 |
| C31 | H53 | 1.097753 |
| C31 | H52 | 1.098783 |
| C32 | H55 | 1.089469 |
| C32 | H56 | 1.096083 |
| C32 | H54 | 1.096076 |
Solvation input
| CPCM Dielectric | -0.04878041Eh |
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 | -1584.34538289 | Eh |
| Nuclear Repulsion | 3439.37177854 | Eh |
| Electronic Energy | -5023.71716142 | Eh |
| One Electron Energy | -9010.18397448 | Eh |
| Two Electron Energy | 3986.46681306 | Eh |
| Potential Energy | -3162.22866760 | Eh |
| Kinetic Energy | 1577.88328472 | Eh |
| Virial Ratio | 2.00409542 | |
| Dispersion correction | -0.034670864 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 70.59254 | -67.82386 | 2.76868 |
| y | -17.01546 | 16.56673 | -0.44873 |
| z | -14.54511 | 14.93872 | 0.39361 |
| μ [Debye] | 7.19911 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34538289 | Eh |
| Final Single Point Energy | -1584.38005375 | |
| CPCM Dielectric | -0.04878041 | Eh |
| Nuclear Repulsion | 3439.37177854 | Eh |
| Dispersion correction | -0.034670864 | Eh |
Report data
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