GENERAL INFO
| Title: | Cyflumetofen_CONF752_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347605 |
| 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 | 1.332061 |
| F2 | C27 | 1.337531 |
| F3 | C27 | 1.334961 |
| O4 | C21 | 1.317135 |
| O4 | C28 | 1.428476 |
| O5 | C20 | 1.196723 |
| O6 | C21 | 1.192322 |
| O7 | C32 | 1.397696 |
| O7 | C31 | 1.394151 |
| N8 | C23 | 1.148954 |
| C9 | C13 | 1.534184 |
| C9 | C11 | 1.534508 |
| C9 | C10 | 1.524001 |
| C9 | C12 | 1.528523 |
| C10 | C17 | 1.389041 |
| C10 | C16 | 1.396096 |
| C11 | H33 | 1.090315 |
| C11 | H35 | 1.091681 |
| C11 | H34 | 1.090709 |
| C12 | H36 | 1.091174 |
| C12 | H38 | 1.090732 |
| C12 | H37 | 1.091290 |
| C13 | H39 | 1.090223 |
| C13 | H41 | 1.091756 |
| C13 | H40 | 1.090715 |
| C14 | C21 | 1.546830 |
| C14 | C15 | 1.523088 |
| C14 | C23 | 1.459758 |
| C14 | C20 | 1.556662 |
| C15 | C19 | 1.385902 |
| C15 | C18 | 1.392788 |
| C16 | H42 | 1.082623 |
| C16 | C18 | 1.380908 |
| C17 | H43 | 1.080966 |
| C17 | C19 | 1.389290 |
| C18 | H44 | 1.080987 |
| C19 | H45 | 1.082412 |
| C20 | C22 | 1.494164 |
| C22 | C25 | 1.390448 |
| C22 | C24 | 1.399543 |
| C24 | C26 | 1.386809 |
| C24 | C27 | 1.507558 |
| C25 | C29 | 1.384617 |
| C25 | H46 | 1.081084 |
| C26 | H47 | 1.080214 |
| C26 | C30 | 1.386194 |
| C28 | C31 | 1.509921 |
| C28 | H48 | 1.091068 |
| C28 | H49 | 1.088943 |
| C29 | C30 | 1.382209 |
| C29 | H50 | 1.081320 |
| C30 | H51 | 1.081259 |
| C31 | H53 | 1.099657 |
| C31 | H52 | 1.102104 |
| C32 | H54 | 1.097604 |
| C32 | H55 | 1.088774 |
| C32 | H56 | 1.098222 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33401566 | Eh |
| Nuclear Repulsion | 3375.72239157 | Eh |
| Electronic Energy | -4960.05640723 | Eh |
| One Electron Energy | -8881.50494411 | Eh |
| Two Electron Energy | 3921.44853687 | Eh |
| Potential Energy | -3162.30613815 | Eh |
| Kinetic Energy | 1577.97212249 | Eh |
| Virial Ratio | 2.00403169 | |
| Dispersion correction | -0.031063227 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.17093 | -54.02167 | 1.14925 |
| y | -21.80492 | 21.73636 | -0.06857 |
| z | -1.65219 | 2.30122 | 0.64903 |
| μ [Debye] | 3.35933 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33401566 | Eh |
| Final Single Point Energy | -1584.36507889 | |
| Nuclear Repulsion | 3375.72239157 | Eh |
| Dispersion correction | -0.031063227 | Eh |
Report data
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