GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF6_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456574 |
| 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 | 1.727031 |
| F2 | C18 | 1.335263 |
| F3 | C18 | 1.333471 |
| F4 | C18 | 1.339781 |
| O5 | C15 | 1.337553 |
| O5 | C17 | 1.422800 |
| O6 | C15 | 1.206921 |
| O7 | C23 | 1.369586 |
| O7 | C26 | 1.375872 |
| N8 | C20 | 1.150082 |
| C9 | C10 | 1.505263 |
| C9 | C12 | 1.509940 |
| C9 | C13 | 1.509833 |
| C9 | C11 | 1.512824 |
| C10 | H32 | 1.084056 |
| C10 | C14 | 1.465970 |
| C10 | C11 | 1.525172 |
| C11 | C15 | 1.473767 |
| C11 | H33 | 1.083270 |
| C12 | H34 | 1.090804 |
| C12 | H35 | 1.090770 |
| C12 | H36 | 1.086012 |
| C13 | H37 | 1.089958 |
| C13 | H38 | 1.091240 |
| C13 | H39 | 1.090995 |
| C14 | C16 | 1.328755 |
| C14 | H40 | 1.081471 |
| C16 | C18 | 1.495349 |
| C17 | C20 | 1.462854 |
| C17 | H41 | 1.094847 |
| C17 | C19 | 1.511264 |
| C19 | C22 | 1.387392 |
| C19 | C21 | 1.385842 |
| C21 | C23 | 1.385745 |
| C21 | H42 | 1.083250 |
| C22 | H43 | 1.082454 |
| C22 | C24 | 1.387264 |
| C23 | C25 | 1.386793 |
| C24 | C25 | 1.387319 |
| C24 | H44 | 1.081592 |
| C25 | H45 | 1.082416 |
| C26 | C28 | 1.391315 |
| C26 | C27 | 1.387351 |
| C27 | H46 | 1.082689 |
| C27 | C29 | 1.387574 |
| C28 | H47 | 1.082554 |
| C28 | C30 | 1.387912 |
| C29 | H48 | 1.081824 |
| C29 | C31 | 1.387687 |
| C30 | H49 | 1.082244 |
| C30 | C31 | 1.387873 |
| C31 | H50 | 1.081159 |
Solvation input
| CPCM Dielectric | -0.04082486Eh |
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 | -1928.16878994 | Eh |
| Nuclear Repulsion | 3463.09972339 | Eh |
| Electronic Energy | -5391.26851333 | Eh |
| One Electron Energy | -9532.85022847 | Eh |
| Two Electron Energy | 4141.58171514 | Eh |
| Potential Energy | -3849.77581665 | Eh |
| Kinetic Energy | 1921.60702672 | Eh |
| Virial Ratio | 2.00341473 | |
| Dispersion correction | -0.033937275 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.88205 | -16.71950 | 0.16255 |
| y | 13.58244 | -12.18456 | 1.39788 |
| z | 22.15553 | -20.06042 | 2.09511 |
| μ [Debye] | 6.41519 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.16878994 | Eh |
| Final Single Point Energy | -1928.20272721 | |
| CPCM Dielectric | -0.04082486 | Eh |
| Nuclear Repulsion | 3463.09972339 | Eh |
| Dispersion correction | -0.033937275 | Eh |
Report data
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