GENERAL INFO
| Title: | Cyflumetofen_CONF43_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347415 |
| 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 | 1.333015 |
| F2 | C27 | 1.338371 |
| F3 | C27 | 1.341839 |
| O4 | C28 | 1.444225 |
| O4 | C21 | 1.308399 |
| O5 | C20 | 1.197737 |
| O6 | C21 | 1.200267 |
| O7 | C32 | 1.412944 |
| O7 | C31 | 1.407549 |
| N8 | C23 | 1.150030 |
| C9 | C10 | 1.522829 |
| C9 | C11 | 1.533429 |
| C9 | C13 | 1.527326 |
| C9 | C12 | 1.533503 |
| C10 | C17 | 1.391435 |
| C10 | C16 | 1.395645 |
| C11 | H35 | 1.091750 |
| C11 | H34 | 1.090472 |
| C11 | H33 | 1.091574 |
| C12 | H36 | 1.091160 |
| C12 | H37 | 1.091982 |
| C12 | H38 | 1.091506 |
| C13 | H39 | 1.091318 |
| C13 | H40 | 1.091133 |
| C13 | H41 | 1.091630 |
| C14 | C15 | 1.529711 |
| C14 | C23 | 1.459792 |
| C14 | C21 | 1.544314 |
| C14 | C20 | 1.558945 |
| C15 | C18 | 1.391030 |
| C15 | C19 | 1.388439 |
| C16 | H42 | 1.082706 |
| C16 | C18 | 1.383384 |
| C17 | H43 | 1.081064 |
| C17 | C19 | 1.388463 |
| C18 | H44 | 1.082196 |
| C19 | H45 | 1.080910 |
| C20 | C22 | 1.492098 |
| C22 | C24 | 1.397998 |
| C22 | C25 | 1.389663 |
| C24 | C26 | 1.387588 |
| C24 | C27 | 1.502216 |
| C25 | C29 | 1.385884 |
| C25 | H46 | 1.083147 |
| C26 | H47 | 1.080956 |
| C26 | C30 | 1.387166 |
| C28 | H49 | 1.090339 |
| C28 | C31 | 1.512048 |
| C28 | H48 | 1.088684 |
| C29 | H50 | 1.081301 |
| C29 | C30 | 1.384361 |
| C30 | H51 | 1.081189 |
| C31 | H53 | 1.092344 |
| C31 | H52 | 1.097871 |
| C32 | H55 | 1.089499 |
| C32 | H54 | 1.095552 |
| C32 | H56 | 1.094315 |
Solvation input
| CPCM Dielectric | -0.04526527Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.34609060 | Eh |
| Nuclear Repulsion | 3411.43792853 | Eh |
| Electronic Energy | -4995.78401913 | Eh |
| One Electron Energy | -8954.66969189 | Eh |
| Two Electron Energy | 3958.88567277 | Eh |
| Potential Energy | -3162.21834381 | Eh |
| Kinetic Energy | 1577.87225321 | Eh |
| Virial Ratio | 2.00410289 | |
| Dispersion correction | -0.032406815 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.58546 | -32.86554 | -0.28008 |
| y | -24.78525 | 22.69143 | -2.09382 |
| z | -17.99393 | 17.34136 | -0.65257 |
| μ [Debye] | 5.61983 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3460906 | Eh |
| Final Single Point Energy | -1584.37849742 | |
| CPCM Dielectric | -0.04526527 | Eh |
| Nuclear Repulsion | 3411.43792853 | Eh |
| Dispersion correction | -0.032406815 | Eh |
Report data
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