GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF350_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456553 |
| 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 | 1.728842 |
| F2 | C18 | 1.338328 |
| F3 | C18 | 1.331825 |
| F4 | C18 | 1.337729 |
| O5 | C15 | 1.346170 |
| O5 | C17 | 1.422800 |
| O6 | C15 | 1.206095 |
| O7 | C26 | 1.375089 |
| O7 | C23 | 1.365516 |
| N8 | C20 | 1.150784 |
| C9 | C12 | 1.508137 |
| C9 | C13 | 1.508915 |
| C9 | C10 | 1.504310 |
| C9 | C11 | 1.514365 |
| C10 | C11 | 1.523890 |
| C10 | H32 | 1.083457 |
| C10 | C14 | 1.463509 |
| C11 | H33 | 1.083151 |
| C11 | C15 | 1.471618 |
| C12 | H36 | 1.086279 |
| C12 | H34 | 1.090883 |
| C12 | H35 | 1.090826 |
| C13 | H38 | 1.090084 |
| C13 | H37 | 1.091134 |
| C13 | H39 | 1.091079 |
| C14 | H40 | 1.080814 |
| C14 | C16 | 1.328765 |
| C16 | C18 | 1.495012 |
| C17 | C20 | 1.467944 |
| C17 | H41 | 1.094225 |
| C17 | C19 | 1.506681 |
| C19 | C22 | 1.386469 |
| C19 | C21 | 1.391121 |
| C21 | C23 | 1.386862 |
| C21 | H42 | 1.083718 |
| C22 | C24 | 1.388477 |
| C22 | H43 | 1.082065 |
| C23 | C25 | 1.390928 |
| C24 | H44 | 1.081511 |
| C24 | C25 | 1.383350 |
| C25 | H45 | 1.082519 |
| C26 | C28 | 1.389129 |
| C26 | C27 | 1.386306 |
| C27 | H46 | 1.082609 |
| C27 | C29 | 1.388235 |
| C28 | H47 | 1.082688 |
| C28 | C30 | 1.387083 |
| C29 | H48 | 1.081984 |
| C29 | C31 | 1.387722 |
| C30 | C31 | 1.389182 |
| C30 | H49 | 1.081987 |
| C31 | H50 | 1.081677 |
Solvation input
| CPCM Dielectric | -0.04008112Eh |
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 | -1928.17458154 | Eh |
| Nuclear Repulsion | 3086.40513260 | Eh |
| Electronic Energy | -5014.57971415 | Eh |
| One Electron Energy | -8779.94520807 | Eh |
| Two Electron Energy | 3765.36549393 | Eh |
| Potential Energy | -3849.76203816 | Eh |
| Kinetic Energy | 1921.58745662 | Eh |
| Virial Ratio | 2.00342796 | |
| Dispersion correction | -0.023814667 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.84132 | -28.56008 | 1.28124 |
| y | -13.38628 | 14.33638 | 0.95010 |
| z | 38.00023 | -34.23835 | 3.76189 |
| μ [Debye] | 10.38599 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17458154 | Eh |
| Final Single Point Energy | -1928.19839621 | |
| CPCM Dielectric | -0.04008112 | Eh |
| Nuclear Repulsion | 3086.4051326 | Eh |
| Dispersion correction | -0.023814667 | Eh |
Report data
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