GENERAL INFO
| Title: | Cyflumetofen_CONF912_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347455 |
| 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 | 1.337930 |
| F2 | C27 | 1.333578 |
| F3 | C27 | 1.340216 |
| O4 | C21 | 1.308781 |
| O4 | C28 | 1.437695 |
| O5 | C20 | 1.197790 |
| O6 | C21 | 1.196625 |
| O7 | C32 | 1.405240 |
| O7 | C31 | 1.402853 |
| N8 | C23 | 1.148398 |
| C9 | C10 | 1.523634 |
| C9 | C13 | 1.533804 |
| C9 | C12 | 1.534170 |
| C9 | C11 | 1.527542 |
| C10 | C16 | 1.398271 |
| C10 | C17 | 1.390525 |
| C11 | H35 | 1.091925 |
| C11 | H33 | 1.091589 |
| C11 | H34 | 1.091454 |
| C12 | H37 | 1.091803 |
| C12 | H38 | 1.092183 |
| C12 | H36 | 1.091275 |
| C13 | H40 | 1.092065 |
| C13 | H41 | 1.091837 |
| C13 | H39 | 1.090937 |
| C14 | C15 | 1.522013 |
| C14 | C20 | 1.553752 |
| C14 | C21 | 1.548984 |
| C14 | C23 | 1.459242 |
| C15 | C19 | 1.385015 |
| C15 | C18 | 1.393969 |
| C16 | H42 | 1.082809 |
| C16 | C18 | 1.380568 |
| C17 | C19 | 1.390906 |
| C17 | H43 | 1.081284 |
| C18 | H44 | 1.082550 |
| C19 | H45 | 1.082967 |
| C20 | C22 | 1.498149 |
| C22 | C25 | 1.389856 |
| C22 | C24 | 1.398917 |
| C24 | C26 | 1.386871 |
| C24 | C27 | 1.501597 |
| C25 | H46 | 1.081265 |
| C25 | C29 | 1.387042 |
| C26 | H47 | 1.081072 |
| C26 | C30 | 1.387088 |
| C28 | H49 | 1.089428 |
| C28 | C31 | 1.505523 |
| C28 | H48 | 1.089923 |
| C29 | C30 | 1.383283 |
| C29 | H50 | 1.081713 |
| C30 | H51 | 1.081540 |
| C31 | H53 | 1.099254 |
| C31 | H52 | 1.099574 |
| C32 | H55 | 1.090097 |
| C32 | H54 | 1.096762 |
| C32 | H56 | 1.096913 |
Solvation input
| CPCM Dielectric | -0.03758096Eh |
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 | -1584.35721714 | Eh |
| Nuclear Repulsion | 3411.75563894 | Eh |
| Electronic Energy | -4996.11285608 | Eh |
| One Electron Energy | -8955.01956535 | Eh |
| Two Electron Energy | 3958.90670927 | Eh |
| Potential Energy | -3162.25991216 | Eh |
| Kinetic Energy | 1577.90269502 | Eh |
| Virial Ratio | 2.00409057 | |
| Dispersion correction | -0.032099916 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.81289 | -51.28397 | 1.52892 |
| y | -15.28642 | 15.60976 | 0.32334 |
| z | 2.11903 | -1.19498 | 0.92405 |
| μ [Debye] | 4.61461 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35721714 | Eh |
| Final Single Point Energy | -1584.38931706 | |
| CPCM Dielectric | -0.03758096 | Eh |
| Nuclear Repulsion | 3411.75563894 | Eh |
| Dispersion correction | -0.032099916 | Eh |
Report data
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