GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF176_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456520 |
| 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 | 1.727539 |
| F2 | C18 | 1.338252 |
| F3 | C18 | 1.332778 |
| F4 | C18 | 1.337706 |
| O5 | C15 | 1.335926 |
| O5 | C17 | 1.424126 |
| O6 | C15 | 1.206570 |
| O7 | C26 | 1.375941 |
| O7 | C23 | 1.364086 |
| N8 | C20 | 1.150222 |
| C9 | C12 | 1.508763 |
| C9 | C13 | 1.507936 |
| C9 | C10 | 1.502216 |
| C9 | C11 | 1.511040 |
| C10 | C14 | 1.469357 |
| C10 | H32 | 1.084918 |
| C10 | C11 | 1.517541 |
| C11 | C15 | 1.476354 |
| C11 | H33 | 1.084519 |
| C12 | H34 | 1.090978 |
| C12 | H35 | 1.090831 |
| C12 | H36 | 1.089500 |
| C13 | H37 | 1.091297 |
| C13 | H39 | 1.091018 |
| C13 | H38 | 1.090313 |
| C14 | C16 | 1.326598 |
| C14 | H40 | 1.082778 |
| C16 | C18 | 1.493355 |
| C17 | H41 | 1.093759 |
| C17 | C20 | 1.467125 |
| C17 | C19 | 1.505489 |
| C19 | C22 | 1.388115 |
| C19 | C21 | 1.388367 |
| C21 | C23 | 1.387506 |
| C21 | H42 | 1.084222 |
| C22 | H43 | 1.082209 |
| C22 | C24 | 1.386776 |
| C23 | C25 | 1.390710 |
| C24 | H44 | 1.081582 |
| C24 | C25 | 1.385797 |
| C25 | H45 | 1.082006 |
| C26 | C28 | 1.385517 |
| C26 | C27 | 1.389155 |
| C27 | C29 | 1.387125 |
| C27 | H46 | 1.082988 |
| C28 | C30 | 1.388810 |
| C28 | H47 | 1.082759 |
| C29 | H48 | 1.082182 |
| C29 | C31 | 1.389441 |
| C30 | C31 | 1.387814 |
| C30 | H49 | 1.081999 |
| C31 | H50 | 1.081773 |
Solvation input
| CPCM Dielectric | -0.04132471Eh |
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 | -1928.17172465 | Eh |
| Nuclear Repulsion | 3331.02858028 | Eh |
| Electronic Energy | -5259.20030493 | Eh |
| One Electron Energy | -9269.61086110 | Eh |
| Two Electron Energy | 4010.41055617 | Eh |
| Potential Energy | -3849.78581911 | Eh |
| Kinetic Energy | 1921.61409446 | Eh |
| Virial Ratio | 2.00341256 | |
| Dispersion correction | -0.029038309 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.61176 | -14.57760 | -0.96584 |
| y | 1.68392 | -1.73048 | -0.04656 |
| z | -15.28059 | 16.37412 | 1.09353 |
| μ [Debye] | 3.71034 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17172465 | Eh |
| Final Single Point Energy | -1928.20076296 | |
| CPCM Dielectric | -0.04132471 | Eh |
| Nuclear Repulsion | 3331.02858028 | Eh |
| Dispersion correction | -0.029038309 | Eh |
Report data
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