GENERAL INFO
| Title: | Cyflumetofen_CONF629_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347626 |
| 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 | 1.335172 |
| F2 | C27 | 1.338040 |
| F3 | C27 | 1.335984 |
| O4 | C21 | 1.314072 |
| O4 | C28 | 1.431420 |
| O5 | C20 | 1.192718 |
| O6 | C21 | 1.198652 |
| O7 | C31 | 1.396793 |
| O7 | C32 | 1.399986 |
| N8 | C23 | 1.148192 |
| C9 | C11 | 1.528983 |
| C9 | C12 | 1.534372 |
| C9 | C10 | 1.523448 |
| C9 | C13 | 1.534007 |
| C10 | C17 | 1.393390 |
| C10 | C16 | 1.390755 |
| C11 | H35 | 1.090806 |
| C11 | H33 | 1.091367 |
| C11 | H34 | 1.091320 |
| C12 | H37 | 1.091856 |
| C12 | H36 | 1.090873 |
| C12 | H38 | 1.090374 |
| C13 | H41 | 1.091607 |
| C13 | H39 | 1.090824 |
| C13 | H40 | 1.089981 |
| C14 | C20 | 1.567491 |
| C14 | C23 | 1.459833 |
| C14 | C21 | 1.538807 |
| C14 | C15 | 1.524485 |
| C15 | C19 | 1.389258 |
| C15 | C18 | 1.389414 |
| C16 | C18 | 1.385929 |
| C16 | H42 | 1.080756 |
| C17 | H43 | 1.082591 |
| C17 | C19 | 1.382701 |
| C18 | H44 | 1.081856 |
| C19 | H45 | 1.081728 |
| C20 | C22 | 1.499683 |
| C22 | C24 | 1.391098 |
| C22 | C25 | 1.392322 |
| C24 | C26 | 1.390244 |
| C24 | C27 | 1.499923 |
| C25 | C29 | 1.383225 |
| C25 | H46 | 1.081065 |
| C26 | C30 | 1.382383 |
| C26 | H47 | 1.082211 |
| C28 | H49 | 1.090641 |
| C28 | C31 | 1.518681 |
| C28 | H48 | 1.088559 |
| C29 | C30 | 1.386209 |
| C29 | H50 | 1.081694 |
| C30 | H51 | 1.081357 |
| C31 | H53 | 1.099634 |
| C31 | H52 | 1.099960 |
| C32 | H55 | 1.097251 |
| C32 | H56 | 1.097158 |
| C32 | H54 | 1.088835 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33033616 | Eh |
| Nuclear Repulsion | 3445.72321831 | Eh |
| Electronic Energy | -5030.05355447 | Eh |
| One Electron Energy | -9020.71077601 | Eh |
| Two Electron Energy | 3990.65722154 | Eh |
| Potential Energy | -3162.30498820 | Eh |
| Kinetic Energy | 1577.97465204 | Eh |
| Virial Ratio | 2.00402775 | |
| Dispersion correction | -0.033596496 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.11622 | -26.18682 | 0.92940 |
| y | -8.80856 | 10.00270 | 1.19414 |
| z | -32.85255 | 31.03755 | -1.81500 |
| μ [Debye] | 6.00638 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33033616 | Eh |
| Final Single Point Energy | -1584.36393265 | |
| Nuclear Repulsion | 3445.72321831 | Eh |
| Dispersion correction | -0.033596496 | Eh |
Report data
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