GENERAL INFO
| Title: | Cyflumetofen_CONF116_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347715 |
| 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 | 1.336333 |
| F2 | C27 | 1.334642 |
| F3 | C27 | 1.337734 |
| O4 | C21 | 1.312792 |
| O4 | C28 | 1.436246 |
| O5 | C20 | 1.193264 |
| O6 | C21 | 1.199515 |
| O7 | C31 | 1.392273 |
| O7 | C32 | 1.407172 |
| N8 | C23 | 1.148438 |
| C9 | C11 | 1.528456 |
| C9 | C12 | 1.534119 |
| C9 | C10 | 1.523511 |
| C9 | C13 | 1.534373 |
| C10 | C17 | 1.390611 |
| C10 | C16 | 1.393792 |
| C11 | H33 | 1.090766 |
| C11 | H34 | 1.091387 |
| C11 | H35 | 1.091364 |
| C12 | H37 | 1.091732 |
| C12 | H36 | 1.090828 |
| C12 | H38 | 1.090274 |
| C13 | H39 | 1.090903 |
| C13 | H41 | 1.091782 |
| C13 | H40 | 1.090376 |
| C14 | C20 | 1.566384 |
| C14 | C21 | 1.540236 |
| C14 | C23 | 1.459249 |
| C14 | C15 | 1.524733 |
| C15 | C18 | 1.389465 |
| C15 | C19 | 1.389527 |
| C16 | H42 | 1.082713 |
| C16 | C18 | 1.382820 |
| C17 | H43 | 1.080768 |
| C17 | C19 | 1.386287 |
| C18 | H44 | 1.081784 |
| C19 | H45 | 1.081902 |
| C20 | C22 | 1.499706 |
| C22 | C24 | 1.391118 |
| C22 | C25 | 1.392647 |
| C24 | C26 | 1.390248 |
| C24 | C27 | 1.499409 |
| C25 | C29 | 1.383170 |
| C25 | H46 | 1.080839 |
| C26 | C30 | 1.382136 |
| C26 | H47 | 1.082235 |
| C28 | C31 | 1.520029 |
| C28 | H49 | 1.091729 |
| C28 | H48 | 1.089129 |
| C29 | C30 | 1.386263 |
| C29 | H50 | 1.081639 |
| C30 | H51 | 1.081352 |
| C31 | H53 | 1.094075 |
| C31 | H52 | 1.099490 |
| C32 | H55 | 1.092857 |
| C32 | H56 | 1.097053 |
| C32 | H54 | 1.089296 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33022686 | Eh |
| Nuclear Repulsion | 3485.75469912 | Eh |
| Electronic Energy | -5070.08492598 | Eh |
| One Electron Energy | -9100.71616337 | Eh |
| Two Electron Energy | 4030.63123739 | Eh |
| Potential Energy | -3162.29888848 | Eh |
| Kinetic Energy | 1577.96866163 | Eh |
| Virial Ratio | 2.00403149 | |
| Dispersion correction | -0.034949872 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.35931 | -30.96729 | 1.39202 |
| y | -6.15470 | 7.93454 | 1.77984 |
| z | -27.82053 | 26.06333 | -1.75720 |
| μ [Debye] | 7.27563 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33022686 | Eh |
| Final Single Point Energy | -1584.36517673 | |
| Nuclear Repulsion | 3485.75469912 | Eh |
| Dispersion correction | -0.034949872 | Eh |
Report data
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