GENERAL INFO
| Title: | Cyflumetofen_CONF282_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347431 |
| 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 | 1.334720 |
| F2 | C27 | 1.342271 |
| F3 | C27 | 1.337946 |
| O4 | C21 | 1.308907 |
| O4 | C28 | 1.442574 |
| O5 | C20 | 1.198244 |
| O6 | C21 | 1.199736 |
| O7 | C31 | 1.406361 |
| O7 | C32 | 1.409826 |
| N8 | C23 | 1.150055 |
| C9 | C10 | 1.522015 |
| C9 | C12 | 1.526958 |
| C9 | C11 | 1.534069 |
| C9 | C13 | 1.533213 |
| C10 | C16 | 1.398098 |
| C10 | C17 | 1.389569 |
| C11 | H35 | 1.091784 |
| C11 | H33 | 1.090745 |
| C11 | H34 | 1.091608 |
| C12 | H37 | 1.090973 |
| C12 | H38 | 1.091344 |
| C12 | H36 | 1.091558 |
| C13 | H41 | 1.091883 |
| C13 | H39 | 1.090916 |
| C13 | H40 | 1.091524 |
| C14 | C20 | 1.563952 |
| C14 | C21 | 1.547088 |
| C14 | C23 | 1.458130 |
| C14 | C15 | 1.522049 |
| C15 | C19 | 1.384629 |
| C15 | C18 | 1.394653 |
| C16 | C18 | 1.380472 |
| C16 | H42 | 1.082690 |
| C17 | H43 | 1.081029 |
| C17 | C19 | 1.390263 |
| C18 | H44 | 1.082131 |
| C19 | H45 | 1.082401 |
| C20 | C22 | 1.495429 |
| C22 | C24 | 1.393601 |
| C22 | C25 | 1.391317 |
| C24 | C26 | 1.389257 |
| C24 | C27 | 1.496908 |
| C25 | H46 | 1.080826 |
| C25 | C29 | 1.384859 |
| C26 | H47 | 1.082457 |
| C26 | C30 | 1.384507 |
| C28 | C31 | 1.504908 |
| C28 | H48 | 1.089209 |
| C28 | H49 | 1.088148 |
| C29 | H50 | 1.081359 |
| C29 | C30 | 1.385803 |
| C30 | H51 | 1.081036 |
| C31 | H52 | 1.097716 |
| C31 | H53 | 1.098048 |
| C32 | H54 | 1.095800 |
| C32 | H55 | 1.095586 |
| C32 | H56 | 1.089094 |
Solvation input
| CPCM Dielectric | -0.04568393Eh |
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 | -1584.34440610 | Eh |
| Nuclear Repulsion | 3570.02019351 | Eh |
| Electronic Energy | -5154.36459961 | Eh |
| One Electron Energy | -9270.65478253 | Eh |
| Two Electron Energy | 4116.29018291 | Eh |
| Potential Energy | -3162.25462859 | Eh |
| Kinetic Energy | 1577.91022249 | Eh |
| Virial Ratio | 2.00407766 | |
| Dispersion correction | -0.037038927 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.85726 | -30.93745 | 1.91980 |
| y | -5.48808 | 6.36522 | 0.87715 |
| z | -46.34472 | 41.82430 | -4.52043 |
| μ [Debye] | 12.68082 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3444061 | Eh |
| Final Single Point Energy | -1584.38144503 | |
| CPCM Dielectric | -0.04568393 | Eh |
| Nuclear Repulsion | 3570.02019351 | Eh |
| Dispersion correction | -0.037038927 | Eh |
Report data
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