GENERAL INFO
| Title: | Cyflumetofen_CONF608_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347632 |
| 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 | 1.336914 |
| F2 | C27 | 1.335555 |
| F3 | C27 | 1.337449 |
| O4 | C21 | 1.318693 |
| O4 | C28 | 1.428394 |
| O5 | C20 | 1.192847 |
| O6 | C21 | 1.195688 |
| O7 | C31 | 1.393820 |
| O7 | C32 | 1.403203 |
| N8 | C23 | 1.148442 |
| C9 | C11 | 1.534407 |
| C9 | C12 | 1.534464 |
| C9 | C13 | 1.528228 |
| C9 | C10 | 1.523158 |
| C10 | C16 | 1.388505 |
| C10 | C17 | 1.395633 |
| C11 | H34 | 1.090444 |
| C11 | H35 | 1.091867 |
| C11 | H33 | 1.090859 |
| C12 | H37 | 1.090815 |
| C12 | H38 | 1.090510 |
| C12 | H36 | 1.091807 |
| C13 | H39 | 1.091266 |
| C13 | H40 | 1.090855 |
| C13 | H41 | 1.091272 |
| C14 | C20 | 1.565431 |
| C14 | C23 | 1.459823 |
| C14 | C21 | 1.541242 |
| C14 | C15 | 1.522839 |
| C15 | C18 | 1.384668 |
| C15 | C19 | 1.393598 |
| C16 | H42 | 1.080780 |
| C16 | C18 | 1.388379 |
| C17 | C19 | 1.380272 |
| C17 | H43 | 1.082723 |
| C18 | H44 | 1.081976 |
| C19 | H45 | 1.081982 |
| C20 | C22 | 1.500806 |
| C22 | C24 | 1.391637 |
| C22 | C25 | 1.392574 |
| C24 | C26 | 1.390375 |
| C24 | C27 | 1.500285 |
| C25 | C29 | 1.383328 |
| C25 | H46 | 1.080967 |
| C26 | H47 | 1.082185 |
| C26 | C30 | 1.382289 |
| C28 | C31 | 1.513546 |
| C28 | H49 | 1.091119 |
| C28 | H48 | 1.089670 |
| C29 | C30 | 1.386317 |
| C29 | H50 | 1.081841 |
| C30 | H51 | 1.081442 |
| C31 | H53 | 1.099755 |
| C31 | H52 | 1.100834 |
| C32 | H55 | 1.095705 |
| C32 | H56 | 1.088284 |
| C32 | H54 | 1.096903 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32964356 | Eh |
| Nuclear Repulsion | 3521.47703089 | Eh |
| Electronic Energy | -5105.80667446 | Eh |
| One Electron Energy | -9173.08520826 | Eh |
| Two Electron Energy | 4067.27853381 | Eh |
| Potential Energy | -3162.30301262 | Eh |
| Kinetic Energy | 1577.97336906 | Eh |
| Virial Ratio | 2.00402813 | |
| Dispersion correction | -0.035444153 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.62748 | -28.46815 | 1.15932 |
| y | -4.91769 | 5.72737 | 0.80968 |
| z | -25.43606 | 23.72515 | -1.71092 |
| μ [Debye] | 5.64190 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32964356 | Eh |
| Final Single Point Energy | -1584.36508772 | |
| Nuclear Repulsion | 3521.47703089 | Eh |
| Dispersion correction | -0.035444153 | Eh |
Report data
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