GENERAL INFO
| Title: | Cyflumetofen_CONF48_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347521 |
| 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 | 1.337628 |
| F2 | C27 | 1.340298 |
| F3 | C27 | 1.335105 |
| O4 | C21 | 1.307679 |
| O4 | C28 | 1.440853 |
| O5 | C20 | 1.197133 |
| O6 | C21 | 1.198721 |
| O7 | C31 | 1.402906 |
| O7 | C32 | 1.408968 |
| N8 | C23 | 1.148728 |
| C9 | C10 | 1.524127 |
| C9 | C11 | 1.527601 |
| C9 | C12 | 1.533714 |
| C9 | C13 | 1.533955 |
| C10 | C16 | 1.395449 |
| C10 | C17 | 1.392401 |
| C11 | H35 | 1.091764 |
| C11 | H34 | 1.091393 |
| C11 | H33 | 1.091690 |
| C12 | H37 | 1.091062 |
| C12 | H36 | 1.092262 |
| C12 | H38 | 1.091785 |
| C13 | H41 | 1.091796 |
| C13 | H39 | 1.091090 |
| C13 | H40 | 1.092183 |
| C14 | C23 | 1.459760 |
| C14 | C21 | 1.547619 |
| C14 | C20 | 1.558649 |
| C14 | C15 | 1.524510 |
| C15 | C18 | 1.389381 |
| C15 | C19 | 1.388395 |
| C16 | H42 | 1.082878 |
| C16 | C18 | 1.384777 |
| C17 | H43 | 1.081073 |
| C17 | C19 | 1.387310 |
| C18 | H44 | 1.082810 |
| C19 | H45 | 1.082724 |
| C20 | C22 | 1.494788 |
| C22 | C25 | 1.390163 |
| C22 | C24 | 1.398431 |
| C24 | C26 | 1.387630 |
| C24 | C27 | 1.501509 |
| C25 | C29 | 1.385408 |
| C25 | H46 | 1.081572 |
| C26 | H47 | 1.081176 |
| C26 | C30 | 1.385970 |
| C28 | H49 | 1.089103 |
| C28 | H48 | 1.090533 |
| C28 | C31 | 1.512950 |
| C29 | C30 | 1.383553 |
| C29 | H50 | 1.081611 |
| C30 | H51 | 1.081454 |
| C31 | H53 | 1.098807 |
| C31 | H52 | 1.092718 |
| C32 | H56 | 1.089586 |
| C32 | H54 | 1.096432 |
| C32 | H55 | 1.094367 |
Solvation input
| CPCM Dielectric | -0.03725559Eh |
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 | -1584.35715112 | Eh |
| Nuclear Repulsion | 3412.11266539 | Eh |
| Electronic Energy | -4996.46981651 | Eh |
| One Electron Energy | -8955.79018946 | Eh |
| Two Electron Energy | 3959.32037295 | Eh |
| Potential Energy | -3162.24719525 | Eh |
| Kinetic Energy | 1577.89004412 | Eh |
| Virial Ratio | 2.00409858 | |
| Dispersion correction | -0.032539974 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.20108 | -39.40740 | -0.20632 |
| y | -22.22577 | 20.23378 | -1.99199 |
| z | -29.49341 | 28.83385 | -0.65956 |
| μ [Debye] | 5.35928 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35715112 | Eh |
| Final Single Point Energy | -1584.3896911 | |
| CPCM Dielectric | -0.03725559 | Eh |
| Nuclear Repulsion | 3412.11266539 | Eh |
| Dispersion correction | -0.032539974 | Eh |
Report data
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