GENERAL INFO
| Title: | Cyflumetofen_CONF278_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347689 |
| 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 | 1.333279 |
| F2 | C27 | 1.341132 |
| F3 | C27 | 1.334616 |
| O4 | C21 | 1.318906 |
| O4 | C28 | 1.427166 |
| O5 | C20 | 1.191241 |
| O6 | C21 | 1.195260 |
| O7 | C31 | 1.396192 |
| O7 | C32 | 1.402948 |
| N8 | C23 | 1.148959 |
| C9 | C12 | 1.534051 |
| C9 | C11 | 1.528458 |
| C9 | C13 | 1.534413 |
| C9 | C10 | 1.524079 |
| C10 | C16 | 1.393966 |
| C10 | C17 | 1.390710 |
| C11 | H35 | 1.090866 |
| C11 | H34 | 1.091321 |
| C11 | H33 | 1.091299 |
| C12 | H37 | 1.091821 |
| C12 | H36 | 1.090726 |
| C12 | H38 | 1.090317 |
| C13 | H40 | 1.091914 |
| C13 | H39 | 1.090452 |
| C13 | H41 | 1.090883 |
| C14 | C21 | 1.540835 |
| C14 | C15 | 1.521860 |
| C14 | C23 | 1.460785 |
| C14 | C20 | 1.560858 |
| C15 | C19 | 1.387905 |
| C15 | C18 | 1.388282 |
| C16 | H42 | 1.082842 |
| C16 | C18 | 1.383398 |
| C17 | C19 | 1.386366 |
| C17 | H43 | 1.080706 |
| C18 | H44 | 1.082126 |
| C19 | H45 | 1.081539 |
| C20 | C22 | 1.502468 |
| C22 | C24 | 1.395544 |
| C22 | C25 | 1.389251 |
| C24 | C26 | 1.386953 |
| C24 | C27 | 1.502089 |
| C25 | H46 | 1.080384 |
| C25 | C29 | 1.385987 |
| C26 | H47 | 1.080788 |
| C26 | C30 | 1.385221 |
| C28 | H49 | 1.090640 |
| C28 | C31 | 1.512049 |
| C28 | H48 | 1.089628 |
| C29 | C30 | 1.383544 |
| C29 | H50 | 1.081880 |
| C30 | H51 | 1.081367 |
| C31 | H53 | 1.099308 |
| C31 | H52 | 1.100624 |
| C32 | H55 | 1.096802 |
| C32 | H56 | 1.095408 |
| C32 | H54 | 1.088644 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33314640 | Eh |
| Nuclear Repulsion | 3446.26505762 | Eh |
| Electronic Energy | -5030.59820402 | Eh |
| One Electron Energy | -9022.83632399 | Eh |
| Two Electron Energy | 3992.23811997 | Eh |
| Potential Energy | -3162.30508994 | Eh |
| Kinetic Energy | 1577.97194355 | Eh |
| Virial Ratio | 2.00403125 | |
| Dispersion correction | -0.033933088 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.36692 | -35.62495 | -0.25803 |
| y | -23.06013 | 21.55527 | -1.50486 |
| z | -17.13113 | 16.56665 | -0.56449 |
| μ [Debye] | 4.13761 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3331464 | Eh |
| Final Single Point Energy | -1584.36707948 | |
| Nuclear Repulsion | 3446.26505762 | Eh |
| Dispersion correction | -0.033933088 | Eh |
Report data
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