GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF110_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456501 |
| 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 | 1.726439 |
| F2 | C18 | 1.336650 |
| F3 | C18 | 1.339769 |
| F4 | C18 | 1.333184 |
| O5 | C17 | 1.421943 |
| O5 | C15 | 1.336138 |
| O6 | C15 | 1.206478 |
| O7 | C23 | 1.363719 |
| O7 | C26 | 1.377136 |
| N8 | C20 | 1.150848 |
| C9 | C13 | 1.508278 |
| C9 | C10 | 1.498983 |
| C9 | C11 | 1.513269 |
| C9 | C12 | 1.508780 |
| C10 | H32 | 1.085415 |
| C10 | C14 | 1.470084 |
| C10 | C11 | 1.517776 |
| C11 | C15 | 1.475529 |
| C11 | H33 | 1.084452 |
| C12 | H35 | 1.090922 |
| C12 | H36 | 1.089383 |
| C12 | H34 | 1.091095 |
| C13 | H39 | 1.090332 |
| C13 | H38 | 1.091420 |
| C13 | H37 | 1.091131 |
| C14 | C16 | 1.325589 |
| C14 | H40 | 1.082867 |
| C16 | C18 | 1.492754 |
| C17 | H41 | 1.093856 |
| C17 | C20 | 1.467438 |
| C17 | C19 | 1.507031 |
| C19 | C21 | 1.388819 |
| C19 | C22 | 1.388318 |
| C21 | H42 | 1.084547 |
| C21 | C23 | 1.388863 |
| C22 | H43 | 1.082148 |
| C22 | C24 | 1.386721 |
| C23 | C25 | 1.391025 |
| C24 | C25 | 1.386012 |
| C24 | H44 | 1.081579 |
| C25 | H45 | 1.081776 |
| C26 | C28 | 1.385764 |
| C26 | C27 | 1.388849 |
| C27 | C29 | 1.386851 |
| C27 | H46 | 1.081378 |
| C28 | H47 | 1.082583 |
| C28 | C30 | 1.388838 |
| C29 | H48 | 1.082115 |
| C29 | C31 | 1.389017 |
| C30 | H49 | 1.081946 |
| C30 | C31 | 1.387594 |
| C31 | H50 | 1.081772 |
Solvation input
| CPCM Dielectric | -0.04127632Eh |
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 | -1928.17172901 | Eh |
| Nuclear Repulsion | 3361.58282683 | Eh |
| Electronic Energy | -5289.75455584 | Eh |
| One Electron Energy | -9330.44116339 | Eh |
| Two Electron Energy | 4040.68660755 | Eh |
| Potential Energy | -3849.78252803 | Eh |
| Kinetic Energy | 1921.61079902 | Eh |
| Virial Ratio | 2.00341429 | |
| Dispersion correction | -0.029977125 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.88929 | -10.44163 | -1.55234 |
| y | 3.77521 | -3.95602 | -0.18081 |
| z | -16.38476 | 17.36400 | 0.97924 |
| μ [Debye] | 4.68779 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17172901 | Eh |
| Final Single Point Energy | -1928.20170614 | |
| CPCM Dielectric | -0.04127632 | Eh |
| Nuclear Repulsion | 3361.58282683 | Eh |
| Dispersion correction | -0.029977125 | Eh |
Report data
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