GENERAL INFO
| Title: | Cyflumetofen_CONF754_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347382 |
| 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 | 1.330154 |
| F2 | C27 | 1.347783 |
| F3 | C27 | 1.337598 |
| O4 | C21 | 1.313510 |
| O4 | C28 | 1.439891 |
| O5 | C20 | 1.198090 |
| O6 | C21 | 1.197212 |
| O7 | C32 | 1.410036 |
| O7 | C31 | 1.407306 |
| N8 | C23 | 1.149950 |
| C9 | C10 | 1.522282 |
| C9 | C12 | 1.532964 |
| C9 | C11 | 1.534109 |
| C9 | C13 | 1.527329 |
| C10 | C16 | 1.397128 |
| C10 | C17 | 1.390056 |
| C11 | H34 | 1.091942 |
| C11 | H33 | 1.090880 |
| C11 | H35 | 1.091997 |
| C12 | H37 | 1.090768 |
| C12 | H38 | 1.091863 |
| C12 | H36 | 1.091522 |
| C13 | H39 | 1.091479 |
| C13 | H40 | 1.091510 |
| C13 | H41 | 1.090976 |
| C14 | C21 | 1.542922 |
| C14 | C23 | 1.459757 |
| C14 | C20 | 1.548024 |
| C14 | C15 | 1.539516 |
| C15 | C18 | 1.393630 |
| C15 | C19 | 1.385581 |
| C16 | H42 | 1.082828 |
| C16 | C18 | 1.381913 |
| C17 | C19 | 1.389608 |
| C17 | H43 | 1.080849 |
| C18 | H44 | 1.080836 |
| C19 | H45 | 1.081760 |
| C20 | C22 | 1.497014 |
| C22 | C24 | 1.395397 |
| C22 | C25 | 1.387934 |
| C24 | C26 | 1.386440 |
| C24 | C27 | 1.497475 |
| C25 | H46 | 1.082545 |
| C25 | C29 | 1.387513 |
| C26 | C30 | 1.387671 |
| C26 | H47 | 1.081231 |
| C28 | H48 | 1.089742 |
| C28 | H49 | 1.088013 |
| C28 | C31 | 1.507044 |
| C29 | C30 | 1.384784 |
| C29 | H50 | 1.081362 |
| C30 | H51 | 1.081220 |
| C31 | H53 | 1.097706 |
| C31 | H52 | 1.097532 |
| C32 | H54 | 1.095823 |
| C32 | H56 | 1.095995 |
| C32 | H55 | 1.089087 |
Solvation input
| CPCM Dielectric | -0.04844872Eh |
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 | -1584.34456308 | Eh |
| Nuclear Repulsion | 3457.57214819 | Eh |
| Electronic Energy | -5041.91671127 | Eh |
| One Electron Energy | -9046.78160461 | Eh |
| Two Electron Energy | 4004.86489334 | Eh |
| Potential Energy | -3162.24584970 | Eh |
| Kinetic Energy | 1577.90128661 | Eh |
| Virial Ratio | 2.00408345 | |
| Dispersion correction | -0.035030062 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 69.47409 | -67.01659 | 2.45750 |
| y | -23.01853 | 21.04965 | -1.96888 |
| z | -8.10559 | 9.24449 | 1.13890 |
| μ [Debye] | 8.51137 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34456308 | Eh |
| Final Single Point Energy | -1584.37959315 | |
| CPCM Dielectric | -0.04844872 | Eh |
| Nuclear Repulsion | 3457.57214819 | Eh |
| Dispersion correction | -0.035030062 | Eh |
Report data
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