GENERAL INFO
| Title: | Cyflumetofen_CONF178_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347572 |
| 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 | 1.336699 |
| F2 | C27 | 1.332882 |
| F3 | C27 | 1.342267 |
| O4 | C21 | 1.310082 |
| O4 | C28 | 1.440740 |
| O5 | C20 | 1.198913 |
| O6 | C21 | 1.196107 |
| O7 | C31 | 1.402950 |
| O7 | C32 | 1.409571 |
| N8 | C23 | 1.148713 |
| C9 | C13 | 1.533516 |
| C9 | C10 | 1.524365 |
| C9 | C12 | 1.533966 |
| C9 | C11 | 1.527797 |
| C10 | C16 | 1.397856 |
| C10 | C17 | 1.390530 |
| C11 | H33 | 1.091628 |
| C11 | H34 | 1.091381 |
| C11 | H35 | 1.091844 |
| C12 | H38 | 1.092239 |
| C12 | H37 | 1.091724 |
| C12 | H36 | 1.091140 |
| C13 | H40 | 1.090780 |
| C13 | H41 | 1.092132 |
| C13 | H39 | 1.091877 |
| C14 | C15 | 1.522899 |
| C14 | C20 | 1.555892 |
| C14 | C21 | 1.546532 |
| C14 | C23 | 1.459158 |
| C15 | C19 | 1.385981 |
| C15 | C18 | 1.393818 |
| C16 | H42 | 1.082800 |
| C16 | C18 | 1.382323 |
| C17 | H43 | 1.081193 |
| C17 | C19 | 1.389715 |
| C18 | H44 | 1.081924 |
| C19 | H45 | 1.082497 |
| C20 | C22 | 1.495264 |
| C22 | C25 | 1.390016 |
| C22 | C24 | 1.400228 |
| C24 | C26 | 1.386443 |
| C24 | C27 | 1.501981 |
| C25 | H46 | 1.081040 |
| C25 | C29 | 1.386964 |
| C26 | H47 | 1.081072 |
| C26 | C30 | 1.387369 |
| C28 | H49 | 1.092270 |
| C28 | C31 | 1.511862 |
| C28 | H48 | 1.091897 |
| C29 | C30 | 1.382992 |
| C29 | H50 | 1.081633 |
| C30 | H51 | 1.081578 |
| C31 | H53 | 1.092407 |
| C31 | H52 | 1.099036 |
| C32 | H56 | 1.094204 |
| C32 | H54 | 1.095863 |
| C32 | H55 | 1.090694 |
Solvation input
| CPCM Dielectric | -0.03434243Eh |
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 | -1584.35788975 | Eh |
| Nuclear Repulsion | 3413.33618628 | Eh |
| Electronic Energy | -4997.69407602 | Eh |
| One Electron Energy | -8956.79502972 | Eh |
| Two Electron Energy | 3959.10095370 | Eh |
| Potential Energy | -3162.24785679 | Eh |
| Kinetic Energy | 1577.88996704 | Eh |
| Virial Ratio | 2.00409910 | |
| Dispersion correction | -0.033122305 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.03040 | -52.44225 | 1.58815 |
| y | -12.41762 | 13.56962 | 1.15200 |
| z | 4.77354 | -2.84778 | 1.92576 |
| μ [Debye] | 6.98780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35788975 | Eh |
| Final Single Point Energy | -1584.39101205 | |
| CPCM Dielectric | -0.03434243 | Eh |
| Nuclear Repulsion | 3413.33618628 | Eh |
| Dispersion correction | -0.033122305 | Eh |
Report data
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