GENERAL INFO
| Title: | Cyflumetofen_CONF928_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347360 |
| 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 | 1.337687 |
| F2 | C27 | 1.333484 |
| F3 | C27 | 1.342626 |
| O4 | C21 | 1.305815 |
| O4 | C28 | 1.440918 |
| O5 | C20 | 1.199287 |
| O6 | C21 | 1.201334 |
| O7 | C32 | 1.409796 |
| O7 | C31 | 1.406527 |
| N8 | C23 | 1.149912 |
| C9 | C13 | 1.534114 |
| C9 | C10 | 1.522670 |
| C9 | C11 | 1.526910 |
| C9 | C12 | 1.533675 |
| C10 | C16 | 1.389899 |
| C10 | C17 | 1.397853 |
| C11 | H35 | 1.091472 |
| C11 | H34 | 1.091068 |
| C11 | H33 | 1.091590 |
| C12 | H37 | 1.090752 |
| C12 | H36 | 1.091869 |
| C12 | H38 | 1.091556 |
| C13 | H39 | 1.091745 |
| C13 | H41 | 1.091997 |
| C13 | H40 | 1.091185 |
| C14 | C20 | 1.556388 |
| C14 | C21 | 1.544520 |
| C14 | C15 | 1.533299 |
| C14 | C23 | 1.461535 |
| C15 | C18 | 1.384376 |
| C15 | C19 | 1.393304 |
| C16 | H42 | 1.081144 |
| C16 | C18 | 1.391504 |
| C17 | C19 | 1.380659 |
| C17 | H43 | 1.082746 |
| C18 | H44 | 1.081346 |
| C19 | H45 | 1.083951 |
| C20 | C22 | 1.493889 |
| C22 | C25 | 1.389205 |
| C22 | C24 | 1.399180 |
| C24 | C27 | 1.500938 |
| C24 | C26 | 1.386806 |
| C25 | C29 | 1.386300 |
| C25 | H46 | 1.082457 |
| C26 | C30 | 1.387039 |
| C26 | H47 | 1.080907 |
| C28 | C31 | 1.505242 |
| C28 | H49 | 1.089331 |
| C28 | H48 | 1.088604 |
| C29 | C30 | 1.383748 |
| C29 | H50 | 1.081239 |
| C30 | H51 | 1.081160 |
| C31 | H52 | 1.098191 |
| C31 | H53 | 1.098068 |
| C32 | H56 | 1.089155 |
| C32 | H54 | 1.095904 |
| C32 | H55 | 1.095831 |
Solvation input
| CPCM Dielectric | -0.05008043Eh |
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 | -1584.34533877 | Eh |
| Nuclear Repulsion | 3429.62749011 | Eh |
| Electronic Energy | -5013.97282889 | Eh |
| One Electron Energy | -8990.53971314 | Eh |
| Two Electron Energy | 3976.56688425 | Eh |
| Potential Energy | -3162.22666672 | Eh |
| Kinetic Energy | 1577.88132795 | Eh |
| Virial Ratio | 2.00409664 | |
| Dispersion correction | -0.034209727 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 73.57935 | -70.12901 | 3.45034 |
| y | -12.84879 | 14.40156 | 1.55277 |
| z | -14.10062 | 14.06744 | -0.03317 |
| μ [Debye] | 9.61763 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34533877 | Eh |
| Final Single Point Energy | -1584.3795485 | |
| CPCM Dielectric | -0.05008043 | Eh |
| Nuclear Repulsion | 3429.62749011 | Eh |
| Dispersion correction | -0.034209727 | Eh |
Report data
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