GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF114_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456503 |
| 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 | 1.723922 |
| F2 | C18 | 1.337659 |
| F3 | C18 | 1.332722 |
| F4 | C18 | 1.339568 |
| O5 | C15 | 1.345994 |
| O5 | C17 | 1.424062 |
| O6 | C15 | 1.205530 |
| O7 | C23 | 1.364958 |
| O7 | C26 | 1.378535 |
| N8 | C20 | 1.150329 |
| C9 | C13 | 1.510049 |
| C9 | C12 | 1.507664 |
| C9 | C10 | 1.485020 |
| C9 | C11 | 1.521350 |
| C10 | H32 | 1.086600 |
| C10 | C14 | 1.477625 |
| C10 | C11 | 1.526270 |
| C11 | C15 | 1.466643 |
| C11 | H33 | 1.082731 |
| C12 | H35 | 1.090934 |
| C12 | H34 | 1.091328 |
| C12 | H36 | 1.086388 |
| C13 | H37 | 1.090495 |
| C13 | H39 | 1.091154 |
| C13 | H38 | 1.090887 |
| C14 | H40 | 1.083657 |
| C14 | C16 | 1.325999 |
| C16 | C18 | 1.496031 |
| C17 | C20 | 1.466529 |
| C17 | H41 | 1.092392 |
| C17 | C19 | 1.512052 |
| C19 | C22 | 1.388373 |
| C19 | C21 | 1.389862 |
| C21 | H42 | 1.081546 |
| C21 | C23 | 1.387968 |
| C22 | H43 | 1.082438 |
| C22 | C24 | 1.387053 |
| C23 | C25 | 1.389655 |
| C24 | C25 | 1.383918 |
| C24 | H44 | 1.081616 |
| C25 | H45 | 1.082545 |
| C26 | C28 | 1.385154 |
| C26 | C27 | 1.387810 |
| C27 | C29 | 1.387088 |
| C27 | H46 | 1.082677 |
| C28 | H47 | 1.081993 |
| C28 | C30 | 1.388964 |
| C29 | H48 | 1.081884 |
| C29 | C31 | 1.389041 |
| C30 | H49 | 1.081720 |
| C30 | C31 | 1.387476 |
| C31 | H50 | 1.081738 |
Solvation input
| CPCM Dielectric | -0.03998739Eh |
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 | -1928.16952647 | Eh |
| Nuclear Repulsion | 3455.25790536 | Eh |
| Electronic Energy | -5383.42743183 | Eh |
| One Electron Energy | -9520.25569195 | Eh |
| Two Electron Energy | 4136.82826011 | Eh |
| Potential Energy | -3849.79016639 | Eh |
| Kinetic Energy | 1921.62063992 | Eh |
| Virial Ratio | 2.00340800 | |
| Dispersion correction | -0.031072485 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.81125 | -6.30583 | 0.50542 |
| y | 14.68906 | -12.27090 | 2.41816 |
| z | -21.80715 | 22.91147 | 1.10432 |
| μ [Debye] | 6.87812 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.16952647 | Eh |
| Final Single Point Energy | -1928.20059896 | |
| CPCM Dielectric | -0.03998739 | Eh |
| Nuclear Repulsion | 3455.25790536 | Eh |
| Dispersion correction | -0.031072485 | Eh |
Report data
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