GENERAL INFO
| Title: | Cyflumetofen_CONF404_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347675 |
| 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 | 1.335289 |
| F2 | C27 | 1.337724 |
| F3 | C27 | 1.336434 |
| O4 | C21 | 1.316648 |
| O4 | C28 | 1.428380 |
| O5 | C20 | 1.192189 |
| O6 | C21 | 1.195627 |
| O7 | C31 | 1.395174 |
| O7 | C32 | 1.399011 |
| N8 | C23 | 1.148276 |
| C9 | C11 | 1.534577 |
| C9 | C10 | 1.523092 |
| C9 | C13 | 1.528534 |
| C9 | C12 | 1.534060 |
| C10 | C17 | 1.390861 |
| C10 | C16 | 1.393299 |
| C11 | H35 | 1.091895 |
| C11 | H34 | 1.090319 |
| C11 | H33 | 1.090858 |
| C12 | H37 | 1.090039 |
| C12 | H36 | 1.091062 |
| C12 | H38 | 1.091706 |
| C13 | H39 | 1.090821 |
| C13 | H41 | 1.091794 |
| C13 | H40 | 1.091200 |
| C14 | C20 | 1.565096 |
| C14 | C21 | 1.540863 |
| C14 | C23 | 1.459114 |
| C14 | C15 | 1.523830 |
| C15 | C19 | 1.388863 |
| C15 | C18 | 1.388722 |
| C16 | H42 | 1.082642 |
| C16 | C18 | 1.382951 |
| C17 | C19 | 1.385301 |
| C17 | H43 | 1.080943 |
| C18 | H44 | 1.081899 |
| C19 | H45 | 1.081577 |
| C20 | C22 | 1.501963 |
| C22 | C24 | 1.391644 |
| C22 | C25 | 1.392322 |
| C24 | C26 | 1.390013 |
| C24 | C27 | 1.499662 |
| C25 | C29 | 1.383738 |
| C25 | H46 | 1.080612 |
| C26 | H47 | 1.082261 |
| C26 | C30 | 1.382545 |
| C28 | H49 | 1.089793 |
| C28 | H48 | 1.090624 |
| C28 | C31 | 1.509468 |
| C29 | H50 | 1.081738 |
| C29 | C30 | 1.386101 |
| C30 | H51 | 1.081450 |
| C31 | H53 | 1.101474 |
| C31 | H52 | 1.099972 |
| C32 | H56 | 1.089087 |
| C32 | H55 | 1.097567 |
| C32 | H54 | 1.097030 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.32984534 | Eh |
| Nuclear Repulsion | 3566.59929517 | Eh |
| Electronic Energy | -5150.92914052 | Eh |
| One Electron Energy | -9262.76305697 | Eh |
| Two Electron Energy | 4111.83391645 | Eh |
| Potential Energy | -3162.32144975 | Eh |
| Kinetic Energy | 1577.99160440 | Eh |
| Virial Ratio | 2.00401665 | |
| Dispersion correction | -0.036765687 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.15502 | -33.81020 | 1.34482 |
| y | -7.24058 | 7.70943 | 0.46885 |
| z | -43.76429 | 40.67740 | -3.08689 |
| μ [Debye] | 8.64108 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.32984534 | Eh |
| Final Single Point Energy | -1584.36661103 | |
| Nuclear Repulsion | 3566.59929517 | Eh |
| Dispersion correction | -0.036765687 | Eh |
Report data
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