GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF7_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456582 |
| 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 | 1.726494 |
| F2 | C18 | 1.339598 |
| F3 | C18 | 1.334385 |
| F4 | C18 | 1.332914 |
| O5 | C15 | 1.335866 |
| O5 | C17 | 1.421868 |
| O6 | C15 | 1.207127 |
| O7 | C26 | 1.374679 |
| O7 | C23 | 1.369407 |
| N8 | C20 | 1.150007 |
| C9 | C10 | 1.504798 |
| C9 | C12 | 1.509820 |
| C9 | C13 | 1.509935 |
| C9 | C11 | 1.512828 |
| C10 | H32 | 1.084013 |
| C10 | C14 | 1.465681 |
| C10 | C11 | 1.526788 |
| C11 | C15 | 1.473288 |
| C11 | H33 | 1.083214 |
| C12 | H34 | 1.090871 |
| C12 | H35 | 1.090845 |
| C12 | H36 | 1.086138 |
| C13 | H39 | 1.089948 |
| C13 | H37 | 1.091264 |
| C13 | H38 | 1.091029 |
| C14 | C16 | 1.329199 |
| C14 | H40 | 1.081422 |
| C16 | C18 | 1.497381 |
| C17 | H41 | 1.094920 |
| C17 | C20 | 1.463836 |
| C17 | C19 | 1.511014 |
| C19 | C22 | 1.387355 |
| C19 | C21 | 1.386757 |
| C21 | C23 | 1.385770 |
| C21 | H42 | 1.083353 |
| C22 | H43 | 1.082436 |
| C22 | C24 | 1.387126 |
| C23 | C25 | 1.386991 |
| C24 | H44 | 1.081485 |
| C24 | C25 | 1.386857 |
| C25 | H45 | 1.082306 |
| C26 | C28 | 1.391049 |
| C26 | C27 | 1.387897 |
| C27 | H46 | 1.082641 |
| C27 | C29 | 1.387055 |
| C28 | H47 | 1.082686 |
| C28 | C30 | 1.388404 |
| C29 | H48 | 1.081935 |
| C29 | C31 | 1.387852 |
| C30 | H49 | 1.082294 |
| C30 | C31 | 1.387744 |
| C31 | H50 | 1.081243 |
Solvation input
| CPCM Dielectric | -0.04106379Eh |
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 | -1928.16882369 | Eh |
| Nuclear Repulsion | 3461.27750794 | Eh |
| Electronic Energy | -5389.44633163 | Eh |
| One Electron Energy | -9529.24772524 | Eh |
| Two Electron Energy | 4139.80139361 | Eh |
| Potential Energy | -3849.77765416 | Eh |
| Kinetic Energy | 1921.60883047 | Eh |
| Virial Ratio | 2.00341380 | |
| Dispersion correction | -0.033725456 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.67988 | -16.49079 | 0.18909 |
| y | 13.93320 | -12.52057 | 1.41262 |
| z | 21.12560 | -19.07525 | 2.05035 |
| μ [Debye] | 6.34696 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.16882369 | Eh |
| Final Single Point Energy | -1928.20254915 | |
| CPCM Dielectric | -0.04106379 | Eh |
| Nuclear Repulsion | 3461.27750794 | Eh |
| Dispersion correction | -0.033725456 | Eh |
Report data
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