GENERAL INFO
| Title: | Cyflumetofen_CONF747_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347386 |
| 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 | 1.330822 |
| F2 | C27 | 1.346021 |
| F3 | C27 | 1.338146 |
| O4 | C21 | 1.312712 |
| O4 | C28 | 1.441063 |
| O5 | C20 | 1.197879 |
| O6 | C21 | 1.197542 |
| O7 | C32 | 1.409940 |
| O7 | C31 | 1.406587 |
| N8 | C23 | 1.149884 |
| C9 | C11 | 1.532996 |
| C9 | C10 | 1.523023 |
| C9 | C13 | 1.527143 |
| C9 | C12 | 1.533315 |
| C10 | C16 | 1.392118 |
| C10 | C17 | 1.395310 |
| C11 | H33 | 1.090723 |
| C11 | H34 | 1.091855 |
| C11 | H35 | 1.091505 |
| C12 | H38 | 1.091757 |
| C12 | H37 | 1.090676 |
| C12 | H36 | 1.092049 |
| C13 | H39 | 1.090994 |
| C13 | H41 | 1.091679 |
| C13 | H40 | 1.091390 |
| C14 | C15 | 1.540275 |
| C14 | C21 | 1.542126 |
| C14 | C23 | 1.460698 |
| C14 | C20 | 1.549266 |
| C15 | C18 | 1.388983 |
| C15 | C19 | 1.389838 |
| C16 | H42 | 1.080877 |
| C16 | C18 | 1.387156 |
| C17 | H43 | 1.082759 |
| C17 | C19 | 1.385171 |
| C18 | H44 | 1.080844 |
| C19 | H45 | 1.081918 |
| C20 | C22 | 1.496722 |
| C22 | C25 | 1.388184 |
| C22 | C24 | 1.395719 |
| C24 | C26 | 1.386746 |
| C24 | C27 | 1.498093 |
| C25 | C29 | 1.386962 |
| C25 | H46 | 1.082183 |
| C26 | C30 | 1.387086 |
| C26 | H47 | 1.081019 |
| C28 | H48 | 1.089216 |
| C28 | H49 | 1.088370 |
| C28 | C31 | 1.506278 |
| C29 | C30 | 1.384485 |
| C29 | H50 | 1.081315 |
| C30 | H51 | 1.080973 |
| C31 | H53 | 1.098254 |
| C31 | H52 | 1.097854 |
| C32 | H55 | 1.095523 |
| C32 | H54 | 1.095628 |
| C32 | H56 | 1.088942 |
Solvation input
| CPCM Dielectric | -0.04889996Eh |
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 | -1584.34455645 | Eh |
| Nuclear Repulsion | 3452.26010887 | Eh |
| Electronic Energy | -5036.60466532 | Eh |
| One Electron Energy | -9036.10592450 | Eh |
| Two Electron Energy | 3999.50125919 | Eh |
| Potential Energy | -3162.23920007 | Eh |
| Kinetic Energy | 1577.89464362 | Eh |
| Virial Ratio | 2.00408767 | |
| Dispersion correction | -0.035033116 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 70.76874 | -68.09984 | 2.66890 |
| y | -23.11937 | 21.28683 | -1.83254 |
| z | -6.70385 | 8.03011 | 1.32626 |
| μ [Debye] | 8.89272 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34455645 | Eh |
| Final Single Point Energy | -1584.37958956 | |
| CPCM Dielectric | -0.04889996 | Eh |
| Nuclear Repulsion | 3452.26010887 | Eh |
| Dispersion correction | -0.035033116 | Eh |
Report data
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