GENERAL INFO
| Title: | Cyflumetofen_CONF255_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347696 |
| 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 | 1.333537 |
| F2 | C27 | 1.335801 |
| F3 | C27 | 1.337933 |
| O4 | C28 | 1.429266 |
| O4 | C21 | 1.318998 |
| O5 | C20 | 1.197171 |
| O6 | C21 | 1.191193 |
| O7 | C32 | 1.398673 |
| O7 | C31 | 1.398238 |
| N8 | C23 | 1.148842 |
| C9 | C11 | 1.534233 |
| C9 | C13 | 1.528784 |
| C9 | C12 | 1.534304 |
| C9 | C10 | 1.524354 |
| C10 | C16 | 1.394203 |
| C10 | C17 | 1.391245 |
| C11 | H35 | 1.090489 |
| C11 | H33 | 1.091716 |
| C11 | H34 | 1.090870 |
| C12 | H37 | 1.091785 |
| C12 | H36 | 1.090270 |
| C12 | H38 | 1.090726 |
| C13 | H41 | 1.090767 |
| C13 | H39 | 1.091293 |
| C13 | H40 | 1.091213 |
| C14 | C15 | 1.522713 |
| C14 | C21 | 1.545441 |
| C14 | C23 | 1.459171 |
| C14 | C20 | 1.556656 |
| C15 | C19 | 1.388930 |
| C15 | C18 | 1.389953 |
| C16 | H42 | 1.082709 |
| C16 | C18 | 1.383677 |
| C17 | H43 | 1.080801 |
| C17 | C19 | 1.386692 |
| C18 | H44 | 1.082100 |
| C19 | H45 | 1.081204 |
| C20 | C22 | 1.496108 |
| C22 | C25 | 1.389671 |
| C22 | C24 | 1.398911 |
| C24 | C26 | 1.386615 |
| C24 | C27 | 1.506476 |
| C25 | H46 | 1.080804 |
| C25 | C29 | 1.385641 |
| C26 | H47 | 1.080332 |
| C26 | C30 | 1.386344 |
| C28 | H48 | 1.088710 |
| C28 | C31 | 1.519308 |
| C28 | H49 | 1.090728 |
| C29 | C30 | 1.382256 |
| C29 | H50 | 1.081398 |
| C30 | H51 | 1.081352 |
| C31 | H52 | 1.099630 |
| C31 | H53 | 1.099101 |
| C32 | H55 | 1.097351 |
| C32 | H56 | 1.097390 |
| C32 | H54 | 1.088994 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33431750 | Eh |
| Nuclear Repulsion | 3385.82848494 | Eh |
| Electronic Energy | -4970.16280244 | Eh |
| One Electron Energy | -8901.15812585 | Eh |
| Two Electron Energy | 3930.99532341 | Eh |
| Potential Energy | -3162.28980019 | Eh |
| Kinetic Energy | 1577.95548269 | Eh |
| Virial Ratio | 2.00404247 | |
| Dispersion correction | -0.032055915 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.62951 | -52.51355 | 1.11596 |
| y | 1.09156 | 0.30196 | 1.39352 |
| z | -8.64879 | 9.26873 | 0.61994 |
| μ [Debye] | 4.80366 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3343175 | Eh |
| Final Single Point Energy | -1584.36637341 | |
| Nuclear Repulsion | 3385.82848494 | Eh |
| Dispersion correction | -0.032055915 | Eh |
Report data
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