GENERAL INFO
| Title: | Cyflumetofen_CONF44_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347664 |
| 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 | 1.336808 |
| F2 | C27 | 1.331794 |
| F3 | C27 | 1.338761 |
| O4 | C21 | 1.314323 |
| O4 | C28 | 1.428587 |
| O5 | C20 | 1.192540 |
| O6 | C21 | 1.197777 |
| O7 | C31 | 1.395321 |
| O7 | C32 | 1.405245 |
| N8 | C23 | 1.149321 |
| C9 | C12 | 1.528668 |
| C9 | C10 | 1.523556 |
| C9 | C11 | 1.534831 |
| C9 | C13 | 1.533688 |
| C10 | C17 | 1.388100 |
| C10 | C16 | 1.396582 |
| C11 | H35 | 1.091917 |
| C11 | H33 | 1.090328 |
| C11 | H34 | 1.090729 |
| C12 | H38 | 1.090778 |
| C12 | H36 | 1.091348 |
| C12 | H37 | 1.091193 |
| C13 | H40 | 1.090873 |
| C13 | H39 | 1.090378 |
| C13 | H41 | 1.091817 |
| C14 | C23 | 1.461099 |
| C14 | C21 | 1.542769 |
| C14 | C20 | 1.565476 |
| C14 | C15 | 1.520774 |
| C15 | C18 | 1.392442 |
| C15 | C19 | 1.383430 |
| C16 | C18 | 1.380548 |
| C16 | H42 | 1.082773 |
| C17 | H43 | 1.080717 |
| C17 | C19 | 1.388655 |
| C18 | H44 | 1.081642 |
| C19 | H45 | 1.082350 |
| C20 | C22 | 1.495782 |
| C22 | C25 | 1.388890 |
| C22 | C24 | 1.396825 |
| C24 | C26 | 1.387466 |
| C24 | C27 | 1.505284 |
| C25 | C29 | 1.384660 |
| C25 | H46 | 1.081579 |
| C26 | H47 | 1.080499 |
| C26 | C30 | 1.385866 |
| C28 | H48 | 1.090906 |
| C28 | C31 | 1.518612 |
| C28 | H49 | 1.090469 |
| C29 | C30 | 1.383611 |
| C29 | H50 | 1.081495 |
| C30 | H51 | 1.081410 |
| C31 | H52 | 1.092455 |
| C31 | H53 | 1.100889 |
| C32 | H55 | 1.088327 |
| C32 | H56 | 1.097134 |
| C32 | H54 | 1.093773 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33142020 | Eh |
| Nuclear Repulsion | 3441.40766141 | Eh |
| Electronic Energy | -5025.73908161 | Eh |
| One Electron Energy | -9013.16875027 | Eh |
| Two Electron Energy | 3987.42966866 | Eh |
| Potential Energy | -3162.30079919 | Eh |
| Kinetic Energy | 1577.96937900 | Eh |
| Virial Ratio | 2.00403179 | |
| Dispersion correction | -0.033039370 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.86574 | -36.88557 | -0.01983 |
| y | -20.41322 | 19.33409 | -1.07912 |
| z | -23.03747 | 22.40738 | -0.63010 |
| μ [Debye] | 3.17667 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3314202 | Eh |
| Final Single Point Energy | -1584.36445957 | |
| Nuclear Repulsion | 3441.40766141 | Eh |
| Dispersion correction | -0.033039370 | Eh |
Report data
This HTML file
