GENERAL INFO
| Title: | Cyflumetofen_CONF522_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347649 |
| 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 | 1.334132 |
| F2 | C27 | 1.341306 |
| F3 | C27 | 1.334063 |
| O4 | C28 | 1.430884 |
| O4 | C21 | 1.315691 |
| O5 | C20 | 1.191265 |
| O6 | C21 | 1.197337 |
| O7 | C31 | 1.396768 |
| O7 | C32 | 1.399121 |
| N8 | C23 | 1.148873 |
| C9 | C12 | 1.528597 |
| C9 | C11 | 1.534467 |
| C9 | C10 | 1.523689 |
| C9 | C13 | 1.534378 |
| C10 | C17 | 1.396061 |
| C10 | C16 | 1.388734 |
| C11 | H34 | 1.090712 |
| C11 | H33 | 1.090194 |
| C11 | H35 | 1.091806 |
| C12 | H37 | 1.091274 |
| C12 | H38 | 1.090812 |
| C12 | H36 | 1.091367 |
| C13 | H39 | 1.090848 |
| C13 | H40 | 1.091819 |
| C13 | H41 | 1.090423 |
| C14 | C15 | 1.521605 |
| C14 | C21 | 1.542279 |
| C14 | C23 | 1.460881 |
| C14 | C20 | 1.563626 |
| C15 | C18 | 1.383730 |
| C15 | C19 | 1.392221 |
| C16 | H42 | 1.080731 |
| C16 | C18 | 1.388171 |
| C17 | H43 | 1.082696 |
| C17 | C19 | 1.381264 |
| C18 | H44 | 1.082022 |
| C19 | H45 | 1.081803 |
| C20 | C22 | 1.501890 |
| C22 | C24 | 1.394102 |
| C22 | C25 | 1.389055 |
| C24 | C26 | 1.387723 |
| C24 | C27 | 1.501458 |
| C25 | H46 | 1.080986 |
| C25 | C29 | 1.385203 |
| C26 | C30 | 1.384732 |
| C26 | H47 | 1.081054 |
| C28 | H48 | 1.088689 |
| C28 | C31 | 1.518761 |
| C28 | H49 | 1.090821 |
| C29 | C30 | 1.384018 |
| C29 | H50 | 1.081630 |
| C30 | H51 | 1.081311 |
| C31 | H53 | 1.099670 |
| C31 | H52 | 1.099953 |
| C32 | H54 | 1.088816 |
| C32 | H56 | 1.097127 |
| C32 | H55 | 1.097174 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33229679 | Eh |
| Nuclear Repulsion | 3360.53153040 | Eh |
| Electronic Energy | -4944.86382719 | Eh |
| One Electron Energy | -8850.70143556 | Eh |
| Two Electron Energy | 3905.83760837 | Eh |
| Potential Energy | -3162.29492149 | Eh |
| Kinetic Energy | 1577.96262470 | Eh |
| Virial Ratio | 2.00403664 | |
| Dispersion correction | -0.031134974 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.56168 | -33.94281 | -0.38113 |
| y | -24.05129 | 23.17366 | -0.87762 |
| z | -27.09741 | 26.58449 | -0.51292 |
| μ [Debye] | 2.75942 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33229679 | Eh |
| Final Single Point Energy | -1584.36343177 | |
| Nuclear Repulsion | 3360.5315304 | Eh |
| Dispersion correction | -0.031134974 | Eh |
Report data
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