GENERAL INFO
| Title: | Cyflumetofen_CONF124_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347446 |
| 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 | 1.336646 |
| F2 | C27 | 1.333831 |
| F3 | C27 | 1.339953 |
| O4 | C28 | 1.443129 |
| O4 | C21 | 1.310289 |
| O5 | C20 | 1.201278 |
| O6 | C21 | 1.197468 |
| O7 | C31 | 1.407592 |
| O7 | C32 | 1.412224 |
| N8 | C23 | 1.150155 |
| C9 | C10 | 1.522860 |
| C9 | C11 | 1.533604 |
| C9 | C13 | 1.533726 |
| C9 | C12 | 1.527097 |
| C10 | C16 | 1.397494 |
| C10 | C17 | 1.390707 |
| C11 | H33 | 1.091725 |
| C11 | H35 | 1.091456 |
| C11 | H34 | 1.090575 |
| C12 | H38 | 1.091359 |
| C12 | H37 | 1.091085 |
| C12 | H36 | 1.091604 |
| C13 | H39 | 1.091882 |
| C13 | H40 | 1.090940 |
| C13 | H41 | 1.091556 |
| C14 | C15 | 1.523247 |
| C14 | C21 | 1.548079 |
| C14 | C23 | 1.457838 |
| C14 | C20 | 1.555472 |
| C15 | C19 | 1.386207 |
| C15 | C18 | 1.393384 |
| C16 | H42 | 1.082633 |
| C16 | C18 | 1.381633 |
| C17 | H43 | 1.081124 |
| C17 | C19 | 1.389899 |
| C18 | H44 | 1.081495 |
| C19 | H45 | 1.082469 |
| C20 | C22 | 1.489931 |
| C22 | C24 | 1.402328 |
| C22 | C25 | 1.390587 |
| C24 | C26 | 1.386549 |
| C24 | C27 | 1.502919 |
| C25 | C29 | 1.386290 |
| C25 | H46 | 1.080861 |
| C26 | C30 | 1.387732 |
| C26 | H47 | 1.080678 |
| C28 | C31 | 1.509599 |
| C28 | H49 | 1.091716 |
| C28 | H48 | 1.091727 |
| C29 | H50 | 1.081150 |
| C29 | C30 | 1.382648 |
| C30 | H51 | 1.081244 |
| C31 | H53 | 1.092312 |
| C31 | H52 | 1.097602 |
| C32 | H54 | 1.093125 |
| C32 | H55 | 1.094730 |
| C32 | H56 | 1.089688 |
Solvation input
| CPCM Dielectric | -0.04093626Eh |
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 | -1584.34684739 | Eh |
| Nuclear Repulsion | 3404.47547403 | Eh |
| Electronic Energy | -4988.82232143 | Eh |
| One Electron Energy | -8939.16905590 | Eh |
| Two Electron Energy | 3950.34673447 | Eh |
| Potential Energy | -3162.24085258 | Eh |
| Kinetic Energy | 1577.89400518 | Eh |
| Virial Ratio | 2.00408953 | |
| Dispersion correction | -0.032626841 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 51.77463 | -50.46763 | 1.30700 |
| y | -12.15819 | 13.19994 | 1.04175 |
| z | 5.15009 | -2.95841 | 2.19168 |
| μ [Debye] | 7.00584 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34684739 | Eh |
| Final Single Point Energy | -1584.37947424 | |
| CPCM Dielectric | -0.04093626 | Eh |
| Nuclear Repulsion | 3404.47547403 | Eh |
| Dispersion correction | -0.032626841 | Eh |
Report data
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