GENERAL INFO
| Title: | Cyflumetofen_CONF741_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347608 |
| 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 | 1.336024 |
| F2 | C27 | 1.336009 |
| F3 | C27 | 1.333771 |
| O4 | C21 | 1.316904 |
| O4 | C28 | 1.428728 |
| O5 | C20 | 1.196119 |
| O6 | C21 | 1.192672 |
| O7 | C32 | 1.397589 |
| O7 | C31 | 1.394186 |
| N8 | C23 | 1.148847 |
| C9 | C13 | 1.534585 |
| C9 | C12 | 1.528635 |
| C9 | C10 | 1.523615 |
| C9 | C11 | 1.534157 |
| C10 | C16 | 1.394036 |
| C10 | C17 | 1.391157 |
| C11 | H35 | 1.090738 |
| C11 | H33 | 1.091735 |
| C11 | H34 | 1.090345 |
| C12 | H38 | 1.091328 |
| C12 | H36 | 1.091182 |
| C12 | H37 | 1.090824 |
| C13 | H40 | 1.091734 |
| C13 | H39 | 1.090959 |
| C13 | H41 | 1.090459 |
| C14 | C15 | 1.522599 |
| C14 | C21 | 1.544892 |
| C14 | C23 | 1.459337 |
| C14 | C20 | 1.556286 |
| C15 | C18 | 1.389649 |
| C15 | C19 | 1.388786 |
| C16 | C18 | 1.383801 |
| C16 | H42 | 1.082882 |
| C17 | H43 | 1.080671 |
| C17 | C19 | 1.386077 |
| C18 | H44 | 1.082137 |
| C19 | H45 | 1.081169 |
| C20 | C22 | 1.497858 |
| C22 | C25 | 1.390421 |
| C22 | C24 | 1.397580 |
| C24 | C26 | 1.386681 |
| C24 | C27 | 1.504672 |
| C25 | H46 | 1.080664 |
| C25 | C29 | 1.385500 |
| C26 | H47 | 1.080517 |
| C26 | C30 | 1.385895 |
| C28 | H48 | 1.091077 |
| C28 | C31 | 1.510181 |
| C28 | H49 | 1.088952 |
| C29 | C30 | 1.382290 |
| C29 | H50 | 1.081452 |
| C30 | H51 | 1.081348 |
| C31 | H52 | 1.102261 |
| C31 | H53 | 1.099825 |
| C32 | H55 | 1.097628 |
| C32 | H54 | 1.098172 |
| C32 | H56 | 1.088766 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33388689 | Eh |
| Nuclear Repulsion | 3385.41791619 | Eh |
| Electronic Energy | -4969.75180307 | Eh |
| One Electron Energy | -8900.85037400 | Eh |
| Two Electron Energy | 3931.09857093 | Eh |
| Potential Energy | -3162.30924782 | Eh |
| Kinetic Energy | 1577.97536093 | Eh |
| Virial Ratio | 2.00402955 | |
| Dispersion correction | -0.031449417 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.69824 | -54.39163 | 1.30661 |
| y | -20.26368 | 20.22848 | -0.03520 |
| z | -2.17328 | 2.77135 | 0.59807 |
| μ [Debye] | 3.65361 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33388689 | Eh |
| Final Single Point Energy | -1584.3653363 | |
| Nuclear Repulsion | 3385.41791619 | Eh |
| Dispersion correction | -0.031449417 | Eh |
Report data
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