GENERAL INFO
| Title: | Cyflumetofen_CONF434_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347414 |
| 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 | 1.335791 |
| F3 | C27 | 1.341323 |
| O4 | C21 | 1.308872 |
| O4 | C28 | 1.441821 |
| O5 | C20 | 1.199148 |
| O6 | C21 | 1.199288 |
| O7 | C32 | 1.408902 |
| O7 | C31 | 1.405800 |
| N8 | C23 | 1.149852 |
| C9 | C11 | 1.532432 |
| C9 | C12 | 1.527116 |
| C9 | C13 | 1.534430 |
| C9 | C10 | 1.522056 |
| C10 | C16 | 1.392267 |
| C10 | C17 | 1.394889 |
| C11 | H33 | 1.091767 |
| C11 | H35 | 1.091479 |
| C11 | H34 | 1.090652 |
| C12 | H37 | 1.091322 |
| C12 | H38 | 1.091742 |
| C12 | H36 | 1.090959 |
| C13 | H40 | 1.091936 |
| C13 | H41 | 1.090969 |
| C13 | H39 | 1.091655 |
| C14 | C23 | 1.458717 |
| C14 | C21 | 1.547271 |
| C14 | C20 | 1.561658 |
| C14 | C15 | 1.521700 |
| C15 | C18 | 1.389593 |
| C15 | C19 | 1.388959 |
| C16 | H42 | 1.080864 |
| C16 | C18 | 1.386419 |
| C17 | H43 | 1.082755 |
| C17 | C19 | 1.383601 |
| C18 | H44 | 1.082661 |
| C19 | H45 | 1.082330 |
| C20 | C22 | 1.496636 |
| C22 | C24 | 1.393782 |
| C22 | C25 | 1.392596 |
| C24 | C27 | 1.497346 |
| C24 | C26 | 1.389847 |
| C25 | H46 | 1.080387 |
| C25 | C29 | 1.384681 |
| C26 | H47 | 1.082384 |
| C26 | C30 | 1.384015 |
| C28 | H49 | 1.088193 |
| C28 | H48 | 1.089839 |
| C28 | C31 | 1.505501 |
| C29 | H50 | 1.081443 |
| C29 | C30 | 1.385957 |
| C30 | H51 | 1.081013 |
| C31 | H53 | 1.098162 |
| C31 | H52 | 1.098064 |
| C32 | H56 | 1.089241 |
| C32 | H55 | 1.095723 |
| C32 | H54 | 1.095820 |
Solvation input
| CPCM Dielectric | -0.04539568Eh |
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 | -1584.34368650 | Eh |
| Nuclear Repulsion | 3579.41446196 | Eh |
| Electronic Energy | -5163.75814846 | Eh |
| One Electron Energy | -9289.49504692 | Eh |
| Two Electron Energy | 4125.73689847 | Eh |
| Potential Energy | -3162.26414263 | Eh |
| Kinetic Energy | 1577.92045612 | Eh |
| Virial Ratio | 2.00407069 | |
| Dispersion correction | -0.037064288 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.40018 | -29.77119 | 1.62898 |
| y | -9.65187 | 10.03891 | 0.38705 |
| z | -43.08389 | 38.40132 | -4.68257 |
| μ [Debye] | 12.64014 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3436865 | Eh |
| Final Single Point Energy | -1584.38075079 | |
| CPCM Dielectric | -0.04539568 | Eh |
| Nuclear Repulsion | 3579.41446196 | Eh |
| Dispersion correction | -0.037064288 | Eh |
Report data
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