GENERAL INFO
| Title: | Cyflumetofen_CONF454_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347661 |
| 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 | 1.337384 |
| F2 | C27 | 1.333136 |
| F3 | C27 | 1.335844 |
| O4 | C21 | 1.316699 |
| O4 | C28 | 1.426148 |
| O5 | C20 | 1.196033 |
| O6 | C21 | 1.191927 |
| O7 | C32 | 1.401469 |
| O7 | C31 | 1.392739 |
| N8 | C23 | 1.148867 |
| C9 | C11 | 1.534516 |
| C9 | C10 | 1.523676 |
| C9 | C13 | 1.534037 |
| C9 | C12 | 1.528502 |
| C10 | C17 | 1.389186 |
| C10 | C16 | 1.396137 |
| C11 | H35 | 1.090385 |
| C11 | H33 | 1.090949 |
| C11 | H34 | 1.091704 |
| C12 | H36 | 1.091245 |
| C12 | H38 | 1.090794 |
| C12 | H37 | 1.091359 |
| C13 | H39 | 1.090674 |
| C13 | H41 | 1.090239 |
| C13 | H40 | 1.091715 |
| C14 | C15 | 1.521923 |
| C14 | C21 | 1.544766 |
| C14 | C23 | 1.459545 |
| C14 | C20 | 1.556158 |
| C15 | C19 | 1.385290 |
| C15 | C18 | 1.393118 |
| C16 | H42 | 1.082572 |
| C16 | C18 | 1.380628 |
| C17 | H43 | 1.080925 |
| C17 | C19 | 1.389302 |
| C18 | H44 | 1.081070 |
| C19 | H45 | 1.082277 |
| C20 | C22 | 1.498226 |
| C22 | C24 | 1.397506 |
| C22 | C25 | 1.390304 |
| C24 | C26 | 1.386618 |
| C24 | C27 | 1.504029 |
| C25 | H46 | 1.080753 |
| C25 | C29 | 1.385445 |
| C26 | H47 | 1.080549 |
| C26 | C30 | 1.385775 |
| C28 | H48 | 1.092755 |
| C28 | C31 | 1.525120 |
| C28 | H49 | 1.089136 |
| C29 | C30 | 1.382463 |
| C29 | H50 | 1.081369 |
| C30 | H51 | 1.081224 |
| C31 | H53 | 1.089767 |
| C31 | H52 | 1.102470 |
| C32 | H54 | 1.095299 |
| C32 | H56 | 1.088521 |
| C32 | H55 | 1.098169 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33201175 | Eh |
| Nuclear Repulsion | 3412.05206935 | Eh |
| Electronic Energy | -4996.38408110 | Eh |
| One Electron Energy | -8954.01006751 | Eh |
| Two Electron Energy | 3957.62598641 | Eh |
| Potential Energy | -3162.31055889 | Eh |
| Kinetic Energy | 1577.97854715 | Eh |
| Virial Ratio | 2.00402633 | |
| Dispersion correction | -0.032591749 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.18468 | -52.41037 | 0.77431 |
| y | -17.74222 | 18.07015 | 0.32794 |
| z | -1.37703 | 2.17665 | 0.79962 |
| μ [Debye] | 2.94945 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33201175 | Eh |
| Final Single Point Energy | -1584.3646035 | |
| Nuclear Repulsion | 3412.05206935 | Eh |
| Dispersion correction | -0.032591749 | Eh |
Report data
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