GENERAL INFO
| Title: | Cyflumetofen_CONF33_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347681 |
| 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 | 1.333667 |
| F2 | C27 | 1.339548 |
| F3 | C27 | 1.333972 |
| O4 | C21 | 1.314240 |
| O4 | C28 | 1.434873 |
| O5 | C20 | 1.191154 |
| O6 | C21 | 1.198655 |
| O7 | C32 | 1.407027 |
| O7 | C31 | 1.393032 |
| N8 | C23 | 1.148483 |
| C9 | C10 | 1.524235 |
| C9 | C11 | 1.534341 |
| C9 | C13 | 1.528857 |
| C9 | C12 | 1.534425 |
| C10 | C17 | 1.390838 |
| C10 | C16 | 1.394523 |
| C11 | H33 | 1.090164 |
| C11 | H34 | 1.091670 |
| C11 | H35 | 1.090605 |
| C12 | H38 | 1.090610 |
| C12 | H36 | 1.091804 |
| C12 | H37 | 1.091190 |
| C13 | H39 | 1.091326 |
| C13 | H40 | 1.090802 |
| C13 | H41 | 1.091214 |
| C14 | C21 | 1.539749 |
| C14 | C23 | 1.459242 |
| C14 | C20 | 1.561979 |
| C14 | C15 | 1.525638 |
| C15 | C19 | 1.389368 |
| C15 | C18 | 1.388964 |
| C16 | H42 | 1.082810 |
| C16 | C18 | 1.384113 |
| C17 | C19 | 1.386547 |
| C17 | H43 | 1.080780 |
| C18 | H44 | 1.082122 |
| C19 | H45 | 1.080627 |
| C20 | C22 | 1.502486 |
| C22 | C25 | 1.388963 |
| C22 | C24 | 1.395583 |
| C24 | C26 | 1.386800 |
| C24 | C27 | 1.502450 |
| C25 | C29 | 1.385861 |
| C25 | H46 | 1.080587 |
| C26 | H47 | 1.080766 |
| C26 | C30 | 1.385359 |
| C28 | C31 | 1.518624 |
| C28 | H48 | 1.091548 |
| C28 | H49 | 1.089131 |
| C29 | C30 | 1.382898 |
| C29 | H50 | 1.081525 |
| C30 | H51 | 1.081243 |
| C31 | H53 | 1.100286 |
| C31 | H52 | 1.093986 |
| C32 | H54 | 1.089617 |
| C32 | H55 | 1.097093 |
| C32 | H56 | 1.093375 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33184036 | Eh |
| Nuclear Repulsion | 3436.70362691 | Eh |
| Electronic Energy | -5021.03546727 | Eh |
| One Electron Energy | -9002.77672633 | Eh |
| Two Electron Energy | 3981.74125906 | Eh |
| Potential Energy | -3162.29421732 | Eh |
| Kinetic Energy | 1577.96237696 | Eh |
| Virial Ratio | 2.00403651 | |
| Dispersion correction | -0.034979683 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.60278 | -46.79984 | -0.19705 |
| y | -22.34690 | 21.80382 | -0.54308 |
| z | -29.81654 | 28.98184 | -0.83470 |
| μ [Debye] | 2.58025 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33184036 | Eh |
| Final Single Point Energy | -1584.36682004 | |
| Nuclear Repulsion | 3436.70362691 | Eh |
| Dispersion correction | -0.034979683 | Eh |
Report data
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