GENERAL INFO
| Title: | Cyflumetofen_CONF757_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347604 |
| 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 | 1.335802 |
| F2 | C27 | 1.336272 |
| F3 | C27 | 1.333608 |
| O4 | C21 | 1.316776 |
| O4 | C28 | 1.428839 |
| O5 | C20 | 1.196222 |
| O6 | C21 | 1.192825 |
| O7 | C32 | 1.397614 |
| O7 | C31 | 1.394342 |
| N8 | C23 | 1.148773 |
| C9 | C11 | 1.534215 |
| C9 | C12 | 1.534349 |
| C9 | C10 | 1.523725 |
| C9 | C13 | 1.528566 |
| C10 | C17 | 1.389076 |
| C10 | C16 | 1.396238 |
| C11 | H33 | 1.090220 |
| C11 | H34 | 1.091804 |
| C11 | H35 | 1.090731 |
| C12 | H37 | 1.090392 |
| C12 | H38 | 1.091732 |
| C12 | H36 | 1.090919 |
| C13 | H40 | 1.091229 |
| C13 | H39 | 1.090786 |
| C13 | H41 | 1.091367 |
| C14 | C15 | 1.522745 |
| C14 | C21 | 1.545554 |
| C14 | C23 | 1.459041 |
| C14 | C20 | 1.555800 |
| C15 | C19 | 1.385444 |
| C15 | C18 | 1.393251 |
| C16 | H42 | 1.082648 |
| C16 | C18 | 1.380763 |
| C17 | H43 | 1.080959 |
| C17 | C19 | 1.389216 |
| C18 | H44 | 1.081101 |
| C19 | H45 | 1.082198 |
| C20 | C22 | 1.498011 |
| C22 | C25 | 1.390313 |
| C22 | C24 | 1.397454 |
| C24 | C26 | 1.386693 |
| C24 | C27 | 1.504436 |
| C25 | H46 | 1.080633 |
| C25 | C29 | 1.385614 |
| C26 | H47 | 1.080452 |
| C26 | C30 | 1.385857 |
| C28 | H48 | 1.091219 |
| C28 | H49 | 1.089011 |
| C28 | C31 | 1.509998 |
| C29 | C30 | 1.382437 |
| C29 | H50 | 1.081437 |
| C30 | H51 | 1.081438 |
| C31 | H53 | 1.099519 |
| C31 | H52 | 1.102314 |
| C32 | H54 | 1.098224 |
| C32 | H55 | 1.097597 |
| C32 | H56 | 1.088808 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33423844 | Eh |
| Nuclear Repulsion | 3383.93200606 | Eh |
| Electronic Energy | -4968.26624450 | Eh |
| One Electron Energy | -8897.87750299 | Eh |
| Two Electron Energy | 3929.61125849 | Eh |
| Potential Energy | -3162.30780371 | Eh |
| Kinetic Energy | 1577.97356527 | Eh |
| Virial Ratio | 2.00403091 | |
| Dispersion correction | -0.031403911 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.02863 | -54.72056 | 1.30807 |
| y | -19.47845 | 19.47477 | -0.00368 |
| z | -3.91484 | 4.47170 | 0.55686 |
| μ [Debye] | 3.61360 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33423844 | Eh |
| Final Single Point Energy | -1584.36564235 | |
| Nuclear Repulsion | 3383.93200606 | Eh |
| Dispersion correction | -0.031403911 | Eh |
Report data
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