GENERAL INFO
| Title: | Cyflumetofen_CONF420_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347669 |
| 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 | 1.337205 |
| F2 | C27 | 1.329559 |
| F3 | C27 | 1.338704 |
| O4 | C28 | 1.428802 |
| O4 | C21 | 1.320734 |
| O5 | C20 | 1.193175 |
| O6 | C21 | 1.194712 |
| O7 | C32 | 1.398738 |
| O7 | C31 | 1.395906 |
| N8 | C23 | 1.149073 |
| C9 | C10 | 1.523854 |
| C9 | C13 | 1.534447 |
| C9 | C12 | 1.534145 |
| C9 | C11 | 1.528627 |
| C10 | C16 | 1.395883 |
| C10 | C17 | 1.388554 |
| C11 | H33 | 1.091113 |
| C11 | H35 | 1.090847 |
| C11 | H34 | 1.091312 |
| C12 | H38 | 1.091673 |
| C12 | H36 | 1.090570 |
| C12 | H37 | 1.091252 |
| C13 | H41 | 1.090352 |
| C13 | H40 | 1.090662 |
| C13 | H39 | 1.091786 |
| C14 | C23 | 1.459637 |
| C14 | C21 | 1.532298 |
| C14 | C20 | 1.564700 |
| C14 | C15 | 1.529709 |
| C15 | C19 | 1.385648 |
| C15 | C18 | 1.392413 |
| C16 | C18 | 1.380634 |
| C16 | H42 | 1.082882 |
| C17 | H43 | 1.080671 |
| C17 | C19 | 1.388665 |
| C18 | H44 | 1.078724 |
| C19 | H45 | 1.082081 |
| C20 | C22 | 1.499074 |
| C22 | C25 | 1.391093 |
| C22 | C24 | 1.402893 |
| C24 | C27 | 1.509071 |
| C24 | C26 | 1.386830 |
| C25 | H46 | 1.080861 |
| C25 | C29 | 1.386142 |
| C26 | H47 | 1.079990 |
| C26 | C30 | 1.386693 |
| C28 | H48 | 1.088998 |
| C28 | H49 | 1.090986 |
| C28 | C31 | 1.510701 |
| C29 | H50 | 1.081349 |
| C29 | C30 | 1.380611 |
| C30 | H51 | 1.081392 |
| C31 | H53 | 1.101661 |
| C31 | H52 | 1.099542 |
| C32 | H54 | 1.096983 |
| C32 | H55 | 1.097862 |
| C32 | H56 | 1.089054 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33132721 | Eh |
| Nuclear Repulsion | 3477.91124042 | Eh |
| Electronic Energy | -5062.24256763 | Eh |
| One Electron Energy | -9085.30125630 | Eh |
| Two Electron Energy | 4023.05868867 | Eh |
| Potential Energy | -3162.29909479 | Eh |
| Kinetic Energy | 1577.96776757 | Eh |
| Virial Ratio | 2.00403276 | |
| Dispersion correction | -0.034909532 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 48.69331 | -49.25002 | -0.55671 |
| y | -19.12226 | 18.72200 | -0.40027 |
| z | -25.39223 | 23.57319 | -1.81905 |
| μ [Debye] | 4.94121 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33132721 | Eh |
| Final Single Point Energy | -1584.36623675 | |
| Nuclear Repulsion | 3477.91124042 | Eh |
| Dispersion correction | -0.034909532 | Eh |
Report data
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