GENERAL INFO
| Title: | Cyflumetofen_CONF653_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347620 |
| 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 | 1.333255 |
| F2 | C27 | 1.336010 |
| F3 | C27 | 1.339028 |
| O4 | C21 | 1.320331 |
| O4 | C28 | 1.426952 |
| O5 | C20 | 1.191110 |
| O6 | C21 | 1.194741 |
| O7 | C31 | 1.395948 |
| O7 | C32 | 1.403899 |
| N8 | C23 | 1.149018 |
| C9 | C11 | 1.534445 |
| C9 | C10 | 1.524016 |
| C9 | C13 | 1.528751 |
| C9 | C12 | 1.534678 |
| C10 | C17 | 1.390637 |
| C10 | C16 | 1.393960 |
| C11 | H33 | 1.091953 |
| C11 | H35 | 1.090414 |
| C11 | H34 | 1.090791 |
| C12 | H37 | 1.091739 |
| C12 | H36 | 1.090243 |
| C12 | H38 | 1.090807 |
| C13 | H39 | 1.091405 |
| C13 | H40 | 1.090877 |
| C13 | H41 | 1.091172 |
| C14 | C21 | 1.543222 |
| C14 | C15 | 1.521076 |
| C14 | C23 | 1.460263 |
| C14 | C20 | 1.560942 |
| C15 | C19 | 1.387477 |
| C15 | C18 | 1.388653 |
| C16 | H42 | 1.082822 |
| C16 | C18 | 1.382927 |
| C17 | C19 | 1.386659 |
| C17 | H43 | 1.080705 |
| C18 | H44 | 1.082034 |
| C19 | H45 | 1.081602 |
| C20 | C22 | 1.504541 |
| C22 | C25 | 1.392530 |
| C22 | C24 | 1.392347 |
| C24 | C27 | 1.500522 |
| C24 | C26 | 1.389987 |
| C25 | C29 | 1.383867 |
| C25 | H46 | 1.080356 |
| C26 | C30 | 1.382390 |
| C26 | H47 | 1.082225 |
| C28 | C31 | 1.513287 |
| C28 | H49 | 1.090872 |
| C28 | H48 | 1.089384 |
| C29 | C30 | 1.386102 |
| C29 | H50 | 1.081722 |
| C30 | H51 | 1.081494 |
| C31 | H53 | 1.099231 |
| C31 | H52 | 1.100722 |
| C32 | H54 | 1.095058 |
| C32 | H55 | 1.088898 |
| C32 | H56 | 1.096898 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33133798 | Eh |
| Nuclear Repulsion | 3473.14689864 | Eh |
| Electronic Energy | -5057.47823662 | Eh |
| One Electron Energy | -9076.66187889 | Eh |
| Two Electron Energy | 4019.18364228 | Eh |
| Potential Energy | -3162.30707897 | Eh |
| Kinetic Energy | 1577.97574099 | Eh |
| Virial Ratio | 2.00402769 | |
| Dispersion correction | -0.034798035 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.52064 | -35.87262 | -0.35198 |
| y | -14.29526 | 13.06893 | -1.22632 |
| z | -20.07601 | 19.42614 | -0.64987 |
| μ [Debye] | 3.63938 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33133798 | Eh |
| Final Single Point Energy | -1584.36613601 | |
| Nuclear Repulsion | 3473.14689864 | Eh |
| Dispersion correction | -0.034798035 | Eh |
Report data
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