GENERAL INFO
| Title: | Cyflumetofen_CONF653_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347491 |
| 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 | 1.336329 |
| F2 | C27 | 1.335842 |
| F3 | C27 | 1.341324 |
| O4 | C28 | 1.438307 |
| O4 | C21 | 1.310907 |
| O5 | C20 | 1.195534 |
| O6 | C21 | 1.197457 |
| O7 | C31 | 1.402393 |
| O7 | C32 | 1.405841 |
| N8 | C23 | 1.148812 |
| C9 | C10 | 1.523759 |
| C9 | C11 | 1.534120 |
| C9 | C13 | 1.527669 |
| C9 | C12 | 1.533812 |
| C10 | C17 | 1.392046 |
| C10 | C16 | 1.395443 |
| C11 | H33 | 1.092267 |
| C11 | H35 | 1.091103 |
| C11 | H34 | 1.091890 |
| C12 | H37 | 1.092157 |
| C12 | H36 | 1.091127 |
| C12 | H38 | 1.091772 |
| C13 | H40 | 1.091430 |
| C13 | H41 | 1.091663 |
| C13 | H39 | 1.091820 |
| C14 | C15 | 1.521774 |
| C14 | C23 | 1.459890 |
| C14 | C21 | 1.548232 |
| C14 | C20 | 1.559289 |
| C15 | C19 | 1.388703 |
| C15 | C18 | 1.389253 |
| C16 | H42 | 1.082859 |
| C16 | C18 | 1.383974 |
| C17 | H43 | 1.081093 |
| C17 | C19 | 1.387545 |
| C18 | H44 | 1.082576 |
| C19 | H45 | 1.082732 |
| C20 | C22 | 1.500427 |
| C22 | C25 | 1.392548 |
| C22 | C24 | 1.394307 |
| C24 | C27 | 1.498269 |
| C24 | C26 | 1.390179 |
| C25 | C29 | 1.384878 |
| C25 | H46 | 1.081313 |
| C26 | C30 | 1.383937 |
| C26 | H47 | 1.082787 |
| C28 | H48 | 1.088727 |
| C28 | H49 | 1.090155 |
| C28 | C31 | 1.507711 |
| C29 | C30 | 1.385957 |
| C29 | H50 | 1.081789 |
| C30 | H51 | 1.081542 |
| C31 | H53 | 1.098609 |
| C31 | H52 | 1.098865 |
| C32 | H54 | 1.096245 |
| C32 | H55 | 1.089675 |
| C32 | H56 | 1.096379 |
Solvation input
| CPCM Dielectric | -0.03469276Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.35561658 | Eh |
| Nuclear Repulsion | 3447.27972676 | Eh |
| Electronic Energy | -5031.63534334 | Eh |
| One Electron Energy | -9026.52940845 | Eh |
| Two Electron Energy | 3994.89406511 | Eh |
| Potential Energy | -3162.26338759 | Eh |
| Kinetic Energy | 1577.90777101 | Eh |
| Virial Ratio | 2.00408633 | |
| Dispersion correction | -0.033074077 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.90757 | -34.97884 | -0.07127 |
| y | -18.33797 | 16.71718 | -1.62079 |
| z | -18.93668 | 18.36385 | -0.57283 |
| μ [Debye] | 4.37320 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35561658 | Eh |
| Final Single Point Energy | -1584.38869066 | |
| CPCM Dielectric | -0.03469276 | Eh |
| Nuclear Repulsion | 3447.27972676 | Eh |
| Dispersion correction | -0.033074077 | Eh |
Report data
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