GENERAL INFO
| Title: | Cyflumetofen_CONF808_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347597 |
| 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 | 1.338981 |
| F2 | C27 | 1.330441 |
| F3 | C27 | 1.335386 |
| O4 | C21 | 1.322254 |
| O4 | C28 | 1.427909 |
| O5 | C20 | 1.193589 |
| O6 | C21 | 1.190352 |
| O7 | C32 | 1.398617 |
| O7 | C31 | 1.393923 |
| N8 | C23 | 1.149554 |
| C9 | C11 | 1.534188 |
| C9 | C10 | 1.523812 |
| C9 | C13 | 1.528598 |
| C9 | C12 | 1.534311 |
| C10 | C16 | 1.391632 |
| C10 | C17 | 1.393749 |
| C11 | H35 | 1.091777 |
| C11 | H34 | 1.090415 |
| C11 | H33 | 1.090775 |
| C12 | H38 | 1.091715 |
| C12 | H36 | 1.091172 |
| C12 | H37 | 1.090395 |
| C13 | H39 | 1.091180 |
| C13 | H40 | 1.091370 |
| C13 | H41 | 1.090787 |
| C14 | C15 | 1.524356 |
| C14 | C21 | 1.540151 |
| C14 | C23 | 1.459214 |
| C14 | C20 | 1.564235 |
| C15 | C19 | 1.388454 |
| C15 | C18 | 1.387737 |
| C16 | H42 | 1.080781 |
| C16 | C18 | 1.385482 |
| C17 | H43 | 1.083023 |
| C17 | C19 | 1.384319 |
| C18 | H44 | 1.081160 |
| C19 | H45 | 1.082452 |
| C20 | C22 | 1.495119 |
| C22 | C25 | 1.390737 |
| C22 | C24 | 1.398117 |
| C24 | C27 | 1.507671 |
| C24 | C26 | 1.388381 |
| C25 | C29 | 1.383700 |
| C25 | H46 | 1.081639 |
| C26 | H47 | 1.080431 |
| C26 | C30 | 1.385541 |
| C28 | C31 | 1.511988 |
| C28 | H48 | 1.090601 |
| C28 | H49 | 1.089760 |
| C29 | H50 | 1.081306 |
| C29 | C30 | 1.383213 |
| C30 | H51 | 1.081483 |
| C31 | H53 | 1.101013 |
| C31 | H52 | 1.100280 |
| C32 | H54 | 1.088900 |
| C32 | H56 | 1.097576 |
| C32 | H55 | 1.097075 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32917688 | Eh |
| Nuclear Repulsion | 3499.32970668 | Eh |
| Electronic Energy | -5083.65888357 | Eh |
| One Electron Energy | -9128.40797899 | Eh |
| Two Electron Energy | 4044.74909543 | Eh |
| Potential Energy | -3162.30906823 | Eh |
| Kinetic Energy | 1577.97989135 | Eh |
| Virial Ratio | 2.00402368 | |
| Dispersion correction | -0.035644484 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 62.52747 | -59.76390 | 2.76357 |
| y | -14.16210 | 14.40092 | 0.23882 |
| z | -9.06000 | 9.07377 | 0.01377 |
| μ [Debye] | 7.05071 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32917688 | Eh |
| Final Single Point Energy | -1584.36482137 | |
| Nuclear Repulsion | 3499.32970668 | Eh |
| Dispersion correction | -0.035644484 | Eh |
Report data
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