GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF126_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456508 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C23H19ClF3NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.726988 |
| F2 | C18 | 1.332303 |
| F3 | C18 | 1.337061 |
| F4 | C18 | 1.336799 |
| O5 | C15 | 1.335400 |
| O5 | C17 | 1.421529 |
| O6 | C15 | 1.208140 |
| O7 | C23 | 1.363739 |
| O7 | C26 | 1.378594 |
| N8 | C20 | 1.150322 |
| C9 | C12 | 1.508895 |
| C9 | C13 | 1.509347 |
| C9 | C10 | 1.493200 |
| C9 | C11 | 1.521008 |
| C10 | C14 | 1.473696 |
| C10 | H32 | 1.085694 |
| C10 | C11 | 1.523682 |
| C11 | C15 | 1.471638 |
| C11 | H33 | 1.083571 |
| C12 | H35 | 1.090966 |
| C12 | H36 | 1.090710 |
| C12 | H34 | 1.087360 |
| C13 | H37 | 1.090290 |
| C13 | H39 | 1.091231 |
| C13 | H38 | 1.091054 |
| C14 | H40 | 1.083277 |
| C14 | C16 | 1.326334 |
| C16 | C18 | 1.493291 |
| C17 | C19 | 1.506481 |
| C17 | H41 | 1.094061 |
| C17 | C20 | 1.467526 |
| C19 | C21 | 1.388560 |
| C19 | C22 | 1.388282 |
| C21 | H42 | 1.084729 |
| C21 | C23 | 1.388615 |
| C22 | H43 | 1.082242 |
| C22 | C24 | 1.386995 |
| C23 | C25 | 1.391206 |
| C24 | C25 | 1.386509 |
| C24 | H44 | 1.081715 |
| C25 | H45 | 1.081990 |
| C26 | C28 | 1.388181 |
| C26 | C27 | 1.385685 |
| C27 | H46 | 1.082629 |
| C27 | C29 | 1.388894 |
| C28 | H47 | 1.082864 |
| C28 | C30 | 1.387126 |
| C29 | H48 | 1.082226 |
| C29 | C31 | 1.387912 |
| C30 | C31 | 1.389622 |
| C30 | H49 | 1.082064 |
| C31 | H50 | 1.081734 |
Solvation input
| CPCM Dielectric | -0.04100592Eh |
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 | -1928.17136917 | Eh |
| Nuclear Repulsion | 3342.10117643 | Eh |
| Electronic Energy | -5270.27254560 | Eh |
| One Electron Energy | -9291.11545359 | Eh |
| Two Electron Energy | 4020.84290799 | Eh |
| Potential Energy | -3849.77653970 | Eh |
| Kinetic Energy | 1921.60517052 | Eh |
| Virial Ratio | 2.00341704 | |
| Dispersion correction | -0.029555036 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.03708 | -4.19490 | -2.15782 |
| y | -2.96847 | 2.34305 | -0.62542 |
| z | -26.69415 | 27.26707 | 0.57293 |
| μ [Debye] | 5.89324 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17136917 | Eh |
| Final Single Point Energy | -1928.20092421 | |
| CPCM Dielectric | -0.04100592 | Eh |
| Nuclear Repulsion | 3342.10117643 | Eh |
| Dispersion correction | -0.029555036 | Eh |
Report data
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