GENERAL INFO
| Title: | Flumethrin_CONF31_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419084 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C28H22Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.745165 |
| Cl2 | C26 | 1.730751 |
| F3 | C29 | 1.337398 |
| O4 | C14 | 1.346013 |
| O4 | C16 | 1.414681 |
| O5 | C14 | 1.206607 |
| O6 | C30 | 1.381451 |
| O6 | C27 | 1.356579 |
| N7 | C21 | 1.150731 |
| C8 | C10 | 1.515361 |
| C8 | C12 | 1.508864 |
| C8 | C11 | 1.510073 |
| C8 | C9 | 1.486765 |
| C9 | H36 | 1.087220 |
| C9 | C13 | 1.476821 |
| C9 | C10 | 1.527251 |
| C10 | C14 | 1.465744 |
| C10 | H37 | 1.083577 |
| C11 | H38 | 1.091312 |
| C11 | H40 | 1.090416 |
| C11 | H39 | 1.090797 |
| C12 | H43 | 1.090972 |
| C12 | H41 | 1.091229 |
| C12 | H42 | 1.087357 |
| C13 | C15 | 1.332520 |
| C13 | H44 | 1.084733 |
| C15 | C17 | 1.469262 |
| C16 | C21 | 1.471009 |
| C16 | C18 | 1.508901 |
| C16 | H45 | 1.094359 |
| C17 | C19 | 1.394382 |
| C17 | C20 | 1.395051 |
| C18 | C24 | 1.393164 |
| C18 | C25 | 1.383340 |
| C19 | H46 | 1.081722 |
| C19 | C22 | 1.384816 |
| C20 | C23 | 1.384784 |
| C20 | H47 | 1.082002 |
| C22 | C26 | 1.386311 |
| C22 | H49 | 1.081363 |
| C23 | H50 | 1.081301 |
| C23 | C26 | 1.385550 |
| C24 | H48 | 1.082452 |
| C24 | C27 | 1.383544 |
| C25 | H51 | 1.081778 |
| C25 | C28 | 1.389520 |
| C27 | C29 | 1.394288 |
| C28 | C29 | 1.373912 |
| C28 | H52 | 1.081898 |
| C30 | C31 | 1.384798 |
| C30 | C32 | 1.387255 |
| C31 | C33 | 1.389040 |
| C31 | H53 | 1.082462 |
| C32 | C34 | 1.387461 |
| C32 | H54 | 1.082874 |
| C33 | C35 | 1.387427 |
| C33 | H55 | 1.081990 |
| C34 | H56 | 1.081907 |
| C34 | C35 | 1.389099 |
| C35 | H57 | 1.081947 |
Solvation input
| CPCM Dielectric | -0.04465637Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.99515733 | Eh |
| Nuclear Repulsion | 4007.54782648 | Eh |
| Electronic Energy | -6388.54298381 | Eh |
| One Electron Energy | -11235.08239797 | Eh |
| Two Electron Energy | 4846.53941416 | Eh |
| Potential Energy | -4754.48104189 | Eh |
| Kinetic Energy | 2373.48588456 | Eh |
| Virial Ratio | 2.00316382 | |
| Dispersion correction | -0.036559568 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.71214 | 4.38369 | 0.67156 |
| y | 27.82034 | -26.52703 | 1.29331 |
| z | -13.99303 | 11.41373 | -2.57930 |
| μ [Debye] | 7.53008 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.99515733 | Eh |
| Final Single Point Energy | -2381.0317169 | |
| CPCM Dielectric | -0.04465637 | Eh |
| Nuclear Repulsion | 4007.54782648 | Eh |
| Dispersion correction | -0.036559568 | Eh |
Report data
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