GENERAL INFO
| Title: | Cyflumetofen_CONF6_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347634 |
| 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 | 1.331692 |
| F2 | C27 | 1.340008 |
| F3 | C27 | 1.335249 |
| O4 | C21 | 1.318405 |
| O4 | C28 | 1.428517 |
| O5 | C20 | 1.192794 |
| O6 | C21 | 1.196294 |
| O7 | C32 | 1.405414 |
| O7 | C31 | 1.394623 |
| N8 | C23 | 1.149504 |
| C9 | C10 | 1.524059 |
| C9 | C13 | 1.534467 |
| C9 | C12 | 1.528513 |
| C9 | C11 | 1.534136 |
| C10 | C16 | 1.391442 |
| C10 | C17 | 1.392988 |
| C11 | H34 | 1.090493 |
| C11 | H33 | 1.091861 |
| C11 | H35 | 1.090946 |
| C12 | H36 | 1.091318 |
| C12 | H37 | 1.091280 |
| C12 | H38 | 1.090832 |
| C13 | H40 | 1.090674 |
| C13 | H41 | 1.091828 |
| C13 | H39 | 1.090277 |
| C14 | C15 | 1.528536 |
| C14 | C23 | 1.459740 |
| C14 | C21 | 1.530392 |
| C14 | C20 | 1.570870 |
| C15 | C19 | 1.388219 |
| C15 | C18 | 1.388314 |
| C16 | H42 | 1.080687 |
| C16 | C18 | 1.385244 |
| C17 | C19 | 1.384146 |
| C17 | H43 | 1.082697 |
| C18 | H44 | 1.080164 |
| C19 | H45 | 1.081781 |
| C20 | C22 | 1.498302 |
| C22 | C25 | 1.389164 |
| C22 | C24 | 1.402738 |
| C24 | C27 | 1.508283 |
| C24 | C26 | 1.386379 |
| C25 | C29 | 1.385844 |
| C25 | H46 | 1.079912 |
| C26 | H47 | 1.080294 |
| C26 | C30 | 1.387411 |
| C28 | H48 | 1.090363 |
| C28 | H49 | 1.090793 |
| C28 | C31 | 1.519989 |
| C29 | C30 | 1.380295 |
| C29 | H50 | 1.080966 |
| C30 | H51 | 1.081593 |
| C31 | H52 | 1.100746 |
| C31 | H53 | 1.092530 |
| C32 | H55 | 1.088843 |
| C32 | H56 | 1.093383 |
| C32 | H54 | 1.097197 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33165701 | Eh |
| Nuclear Repulsion | 3447.22231347 | Eh |
| Electronic Energy | -5031.55397048 | Eh |
| One Electron Energy | -9024.55126141 | Eh |
| Two Electron Energy | 3992.99729093 | Eh |
| Potential Energy | -3162.29275323 | Eh |
| Kinetic Energy | 1577.96109622 | Eh |
| Virial Ratio | 2.00403721 | |
| Dispersion correction | -0.034400730 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.61090 | -38.13952 | -0.52862 |
| y | -21.40564 | 20.36369 | -1.04195 |
| z | -14.88751 | 13.19890 | -1.68861 |
| μ [Debye] | 5.21935 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33165701 | Eh |
| Final Single Point Energy | -1584.36605774 | |
| Nuclear Repulsion | 3447.22231347 | Eh |
| Dispersion correction | -0.034400730 | Eh |
Report data
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