GENERAL INFO
| Title: | Cyflumetofen_CONF98_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347580 |
| 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 | 1.336416 |
| F2 | C27 | 1.334189 |
| F3 | C27 | 1.338235 |
| O4 | C21 | 1.312544 |
| O4 | C28 | 1.436135 |
| O5 | C20 | 1.193753 |
| O6 | C21 | 1.199554 |
| O7 | C31 | 1.392592 |
| O7 | C32 | 1.407440 |
| N8 | C23 | 1.148329 |
| C9 | C11 | 1.528256 |
| C9 | C12 | 1.534404 |
| C9 | C10 | 1.523434 |
| C9 | C13 | 1.534075 |
| C10 | C16 | 1.390241 |
| C10 | C17 | 1.394047 |
| C11 | H35 | 1.091367 |
| C11 | H34 | 1.090786 |
| C11 | H33 | 1.091354 |
| C12 | H36 | 1.090304 |
| C12 | H38 | 1.091744 |
| C12 | H37 | 1.090849 |
| C13 | H39 | 1.090813 |
| C13 | H41 | 1.091803 |
| C13 | H40 | 1.090357 |
| C14 | C20 | 1.565733 |
| C14 | C23 | 1.459265 |
| C14 | C21 | 1.538687 |
| C14 | C15 | 1.524782 |
| C15 | C19 | 1.389621 |
| C15 | C18 | 1.389671 |
| C16 | H42 | 1.080723 |
| C16 | C18 | 1.386323 |
| C17 | H43 | 1.082707 |
| C17 | C19 | 1.382510 |
| C18 | H44 | 1.081797 |
| C19 | H45 | 1.081707 |
| C20 | C22 | 1.498695 |
| C22 | C24 | 1.391279 |
| C22 | C25 | 1.392865 |
| C24 | C26 | 1.390127 |
| C24 | C27 | 1.499695 |
| C25 | C29 | 1.383334 |
| C25 | H46 | 1.080718 |
| C26 | C30 | 1.382479 |
| C26 | H47 | 1.082149 |
| C28 | H49 | 1.091959 |
| C28 | C31 | 1.519019 |
| C28 | H48 | 1.089003 |
| C29 | C30 | 1.386195 |
| C29 | H50 | 1.081621 |
| C30 | H51 | 1.081365 |
| C31 | H53 | 1.094286 |
| C31 | H52 | 1.099176 |
| C32 | H54 | 1.093100 |
| C32 | H55 | 1.097316 |
| C32 | H56 | 1.089354 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32951076 | Eh |
| Nuclear Repulsion | 3496.30181013 | Eh |
| Electronic Energy | -5080.63132090 | Eh |
| One Electron Energy | -9121.84242425 | Eh |
| Two Electron Energy | 4041.21110335 | Eh |
| Potential Energy | -3162.30627996 | Eh |
| Kinetic Energy | 1577.97676920 | Eh |
| Virial Ratio | 2.00402588 | |
| Dispersion correction | -0.035196620 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.34224 | -30.83170 | 1.51054 |
| y | -11.50271 | 12.94086 | 1.43815 |
| z | -23.63247 | 21.70307 | -1.92941 |
| μ [Debye] | 7.22184 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32951076 | Eh |
| Final Single Point Energy | -1584.36470738 | |
| Nuclear Repulsion | 3496.30181013 | Eh |
| Dispersion correction | -0.035196620 | Eh |
Report data
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