GENERAL INFO
| Title: | Cyflumetofen_CONF418_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347670 |
| 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 | 1.338208 |
| F2 | C27 | 1.335468 |
| F3 | C27 | 1.330623 |
| O4 | C21 | 1.316258 |
| O4 | C28 | 1.430029 |
| O5 | C20 | 1.191980 |
| O6 | C21 | 1.197148 |
| O7 | C32 | 1.398129 |
| O7 | C31 | 1.397002 |
| N8 | C23 | 1.149276 |
| C9 | C10 | 1.523369 |
| C9 | C12 | 1.534591 |
| C9 | C11 | 1.534487 |
| C9 | C13 | 1.527998 |
| C10 | C16 | 1.396212 |
| C10 | C17 | 1.387831 |
| C11 | H35 | 1.090332 |
| C11 | H33 | 1.091779 |
| C11 | H34 | 1.090864 |
| C12 | H37 | 1.090676 |
| C12 | H36 | 1.091845 |
| C12 | H38 | 1.090345 |
| C13 | H40 | 1.091402 |
| C13 | H39 | 1.090922 |
| C13 | H41 | 1.091238 |
| C14 | C21 | 1.531539 |
| C14 | C15 | 1.527380 |
| C14 | C23 | 1.460357 |
| C14 | C20 | 1.569437 |
| C15 | C19 | 1.383764 |
| C15 | C18 | 1.392737 |
| C16 | C18 | 1.379154 |
| C16 | H42 | 1.082694 |
| C17 | C19 | 1.389993 |
| C17 | H43 | 1.080766 |
| C18 | H44 | 1.079185 |
| C19 | H45 | 1.081990 |
| C20 | C22 | 1.497000 |
| C22 | C25 | 1.390830 |
| C22 | C24 | 1.401005 |
| C24 | C27 | 1.509361 |
| C24 | C26 | 1.386923 |
| C25 | C29 | 1.385809 |
| C25 | H46 | 1.081095 |
| C26 | H47 | 1.080242 |
| C26 | C30 | 1.386993 |
| C28 | C31 | 1.510444 |
| C28 | H49 | 1.091610 |
| C28 | H48 | 1.088861 |
| C29 | C30 | 1.381257 |
| C29 | H50 | 1.081206 |
| C30 | H51 | 1.081616 |
| C31 | H53 | 1.102203 |
| C31 | H52 | 1.098118 |
| C32 | H56 | 1.097754 |
| C32 | H55 | 1.089419 |
| C32 | H54 | 1.097918 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33220206 | Eh |
| Nuclear Repulsion | 3414.62848954 | Eh |
| Electronic Energy | -4998.96069161 | Eh |
| One Electron Energy | -8959.02570899 | Eh |
| Two Electron Energy | 3960.06501738 | Eh |
| Potential Energy | -3162.30434161 | Eh |
| Kinetic Energy | 1577.97213955 | Eh |
| Virial Ratio | 2.00403053 | |
| Dispersion correction | -0.033158603 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.52419 | -33.54607 | -1.02188 |
| y | -20.80374 | 20.32167 | -0.48207 |
| z | -17.87045 | 16.13860 | -1.73184 |
| μ [Debye] | 5.25600 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33220206 | Eh |
| Final Single Point Energy | -1584.36536067 | |
| Nuclear Repulsion | 3414.62848954 | Eh |
| Dispersion correction | -0.033158603 | Eh |
Report data
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