GENERAL INFO
| Title: | Cyflumetofen_CONF656_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347395 |
| 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 | 1.342035 |
| F2 | C27 | 1.337618 |
| F3 | C27 | 1.333338 |
| O4 | C28 | 1.440813 |
| O4 | C21 | 1.310432 |
| O5 | C20 | 1.200295 |
| O6 | C21 | 1.197683 |
| O7 | C32 | 1.410935 |
| O7 | C31 | 1.406242 |
| N8 | C23 | 1.150083 |
| C9 | C11 | 1.533259 |
| C9 | C13 | 1.527768 |
| C9 | C12 | 1.533437 |
| C9 | C10 | 1.523581 |
| C10 | C17 | 1.395772 |
| C10 | C16 | 1.392466 |
| C11 | H33 | 1.090894 |
| C11 | H34 | 1.091898 |
| C11 | H35 | 1.091496 |
| C12 | H38 | 1.091962 |
| C12 | H37 | 1.090876 |
| C12 | H36 | 1.091614 |
| C13 | H41 | 1.091081 |
| C13 | H39 | 1.091390 |
| C13 | H40 | 1.091569 |
| C14 | C15 | 1.522294 |
| C14 | C23 | 1.458511 |
| C14 | C21 | 1.546947 |
| C14 | C20 | 1.556048 |
| C15 | C18 | 1.389586 |
| C15 | C19 | 1.389893 |
| C16 | H42 | 1.080978 |
| C16 | C18 | 1.387266 |
| C17 | H43 | 1.082652 |
| C17 | C19 | 1.384731 |
| C18 | H44 | 1.082042 |
| C19 | H45 | 1.082314 |
| C20 | C22 | 1.493931 |
| C22 | C25 | 1.390163 |
| C22 | C24 | 1.401616 |
| C24 | C26 | 1.386559 |
| C24 | C27 | 1.502129 |
| C25 | H46 | 1.080614 |
| C25 | C29 | 1.387133 |
| C26 | H47 | 1.080789 |
| C26 | C30 | 1.387611 |
| C28 | H48 | 1.088198 |
| C28 | C31 | 1.516179 |
| C28 | H49 | 1.090669 |
| C29 | C30 | 1.382756 |
| C29 | H50 | 1.081330 |
| C30 | H51 | 1.081198 |
| C31 | H53 | 1.098519 |
| C31 | H52 | 1.091184 |
| C32 | H55 | 1.095405 |
| C32 | H56 | 1.093900 |
| C32 | H54 | 1.089226 |
Solvation input
| CPCM Dielectric | -0.04783962Eh |
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 | -1584.34705527 | Eh |
| Nuclear Repulsion | 3447.26702684 | Eh |
| Electronic Energy | -5031.61408211 | Eh |
| One Electron Energy | -9026.44011699 | Eh |
| Two Electron Energy | 3994.82603488 | Eh |
| Potential Energy | -3162.22955643 | Eh |
| Kinetic Energy | 1577.88250117 | Eh |
| Virial Ratio | 2.00409698 | |
| Dispersion correction | -0.033621098 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.30398 | -51.16231 | 1.14167 |
| y | -1.73709 | 2.33656 | 0.59947 |
| z | -3.15711 | 4.23490 | 1.07779 |
| μ [Debye] | 4.27174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34705527 | Eh |
| Final Single Point Energy | -1584.38067636 | |
| CPCM Dielectric | -0.04783962 | Eh |
| Nuclear Repulsion | 3447.26702684 | Eh |
| Dispersion correction | -0.033621098 | Eh |
Report data
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