GENERAL INFO
| Title: | Cyflumetofen_CONF509_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347516 |
| 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 | 1.336584 |
| F2 | C27 | 1.334937 |
| F3 | C27 | 1.340435 |
| O4 | C21 | 1.311189 |
| O4 | C28 | 1.437306 |
| O5 | C20 | 1.199823 |
| O6 | C21 | 1.195374 |
| O7 | C32 | 1.409677 |
| O7 | C31 | 1.403005 |
| N8 | C23 | 1.148637 |
| C9 | C13 | 1.533825 |
| C9 | C11 | 1.533520 |
| C9 | C10 | 1.523752 |
| C9 | C12 | 1.527767 |
| C10 | C16 | 1.390467 |
| C10 | C17 | 1.397610 |
| C11 | H35 | 1.090878 |
| C11 | H34 | 1.092102 |
| C11 | H33 | 1.091828 |
| C12 | H36 | 1.091660 |
| C12 | H38 | 1.091370 |
| C12 | H37 | 1.091823 |
| C13 | H41 | 1.091174 |
| C13 | H40 | 1.092206 |
| C13 | H39 | 1.091765 |
| C14 | C21 | 1.547462 |
| C14 | C15 | 1.523391 |
| C14 | C23 | 1.459005 |
| C14 | C20 | 1.555805 |
| C15 | C18 | 1.386053 |
| C15 | C19 | 1.393496 |
| C16 | H42 | 1.081141 |
| C16 | C18 | 1.389318 |
| C17 | H43 | 1.082837 |
| C17 | C19 | 1.382184 |
| C18 | H44 | 1.082643 |
| C19 | H45 | 1.082076 |
| C20 | C22 | 1.491656 |
| C22 | C24 | 1.402775 |
| C22 | C25 | 1.390522 |
| C24 | C26 | 1.386500 |
| C24 | C27 | 1.504584 |
| C25 | C29 | 1.386272 |
| C25 | H46 | 1.081018 |
| C26 | C30 | 1.387750 |
| C26 | H47 | 1.080720 |
| C28 | C31 | 1.521728 |
| C28 | H48 | 1.092152 |
| C28 | H49 | 1.091613 |
| C29 | C30 | 1.382243 |
| C29 | H50 | 1.081596 |
| C30 | H51 | 1.081559 |
| C31 | H53 | 1.098040 |
| C31 | H52 | 1.092584 |
| C32 | H54 | 1.096343 |
| C32 | H56 | 1.090017 |
| C32 | H55 | 1.095186 |
Solvation input
| CPCM Dielectric | -0.03515187Eh |
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 | -1584.35703023 | Eh |
| Nuclear Repulsion | 3359.16352435 | Eh |
| Electronic Energy | -4943.52055458 | Eh |
| One Electron Energy | -8848.34070970 | Eh |
| Two Electron Energy | 3904.82015513 | Eh |
| Potential Energy | -3162.23544975 | Eh |
| Kinetic Energy | 1577.87841953 | Eh |
| Virial Ratio | 2.00410590 | |
| Dispersion correction | -0.031271756 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.71457 | -51.20294 | 1.51162 |
| y | -6.05191 | 7.56264 | 1.51073 |
| z | -5.32123 | 6.71410 | 1.39286 |
| μ [Debye] | 6.48401 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35703023 | Eh |
| Final Single Point Energy | -1584.38830198 | |
| CPCM Dielectric | -0.03515187 | Eh |
| Nuclear Repulsion | 3359.16352435 | Eh |
| Dispersion correction | -0.031271756 | Eh |
Report data
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