GENERAL INFO
| Title: | Cyflumetofen_CONF804_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347599 |
| 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 | 1.341913 |
| F2 | C27 | 1.333617 |
| F3 | C27 | 1.333171 |
| O4 | C21 | 1.313565 |
| O4 | C28 | 1.430987 |
| O5 | C20 | 1.191404 |
| O6 | C21 | 1.197281 |
| O7 | C31 | 1.396588 |
| O7 | C32 | 1.398912 |
| N8 | C23 | 1.148879 |
| C9 | C13 | 1.528653 |
| C9 | C12 | 1.534108 |
| C9 | C10 | 1.523851 |
| C9 | C11 | 1.534859 |
| C10 | C17 | 1.396082 |
| C10 | C16 | 1.388826 |
| C11 | H34 | 1.090901 |
| C11 | H33 | 1.091893 |
| C11 | H35 | 1.090545 |
| C12 | H37 | 1.091757 |
| C12 | H38 | 1.090648 |
| C12 | H36 | 1.090255 |
| C13 | H39 | 1.091245 |
| C13 | H40 | 1.090815 |
| C13 | H41 | 1.091274 |
| C14 | C21 | 1.542653 |
| C14 | C23 | 1.460373 |
| C14 | C20 | 1.561583 |
| C14 | C15 | 1.522352 |
| C15 | C18 | 1.383680 |
| C15 | C19 | 1.392538 |
| C16 | H42 | 1.080822 |
| C16 | C18 | 1.388739 |
| C17 | H43 | 1.082797 |
| C17 | C19 | 1.381081 |
| C18 | H44 | 1.082086 |
| C19 | H45 | 1.081984 |
| C20 | C22 | 1.502447 |
| C22 | C24 | 1.394905 |
| C22 | C25 | 1.388537 |
| C24 | C26 | 1.386927 |
| C24 | C27 | 1.500900 |
| C25 | C29 | 1.385909 |
| C25 | H46 | 1.080720 |
| C26 | H47 | 1.080790 |
| C26 | C30 | 1.385327 |
| C28 | H48 | 1.091799 |
| C28 | H49 | 1.092043 |
| C28 | C31 | 1.514807 |
| C29 | C30 | 1.383349 |
| C29 | H50 | 1.081572 |
| C30 | H51 | 1.081288 |
| C31 | H53 | 1.099867 |
| C31 | H52 | 1.099982 |
| C32 | H54 | 1.088763 |
| C32 | H55 | 1.097356 |
| C32 | H56 | 1.097216 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33289350 | Eh |
| Nuclear Repulsion | 3353.62763514 | Eh |
| Electronic Energy | -4937.96052864 | Eh |
| One Electron Energy | -8836.87882160 | Eh |
| Two Electron Energy | 3898.91829296 | Eh |
| Potential Energy | -3162.29653162 | Eh |
| Kinetic Energy | 1577.96363813 | Eh |
| Virial Ratio | 2.00403638 | |
| Dispersion correction | -0.030781527 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.95985 | -41.68219 | 0.27765 |
| y | -26.29942 | 25.28568 | -1.01374 |
| z | -33.87436 | 33.19299 | -0.68138 |
| μ [Debye] | 3.18388 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3328935 | Eh |
| Final Single Point Energy | -1584.36367502 | |
| Nuclear Repulsion | 3353.62763514 | Eh |
| Dispersion correction | -0.030781527 | Eh |
Report data
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