GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF46_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456566 |
| 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 | 1.729807 |
| F2 | C18 | 1.337818 |
| F3 | C18 | 1.336338 |
| F4 | C18 | 1.332310 |
| O5 | C15 | 1.344827 |
| O5 | C17 | 1.428464 |
| O6 | C15 | 1.204548 |
| O7 | C26 | 1.375461 |
| O7 | C23 | 1.369543 |
| N8 | C20 | 1.149939 |
| C9 | C13 | 1.508811 |
| C9 | C11 | 1.515799 |
| C9 | C10 | 1.503576 |
| C9 | C12 | 1.508502 |
| C10 | C14 | 1.465329 |
| C10 | H32 | 1.083581 |
| C10 | C11 | 1.520551 |
| C11 | C15 | 1.472298 |
| C11 | H33 | 1.083697 |
| C12 | H35 | 1.087843 |
| C12 | H36 | 1.090958 |
| C12 | H34 | 1.091015 |
| C13 | H39 | 1.090848 |
| C13 | H38 | 1.089793 |
| C13 | H37 | 1.091007 |
| C14 | C16 | 1.327856 |
| C14 | H40 | 1.080864 |
| C16 | C18 | 1.494608 |
| C17 | C19 | 1.509217 |
| C17 | C20 | 1.462368 |
| C17 | H41 | 1.094293 |
| C19 | C22 | 1.391061 |
| C19 | C21 | 1.385713 |
| C21 | H42 | 1.082842 |
| C21 | C23 | 1.388509 |
| C22 | H43 | 1.083090 |
| C22 | C24 | 1.385339 |
| C23 | C25 | 1.385811 |
| C24 | H44 | 1.081519 |
| C24 | C25 | 1.388036 |
| C25 | H45 | 1.082379 |
| C26 | C28 | 1.386932 |
| C26 | C27 | 1.390091 |
| C27 | C29 | 1.387582 |
| C27 | H46 | 1.082952 |
| C28 | H47 | 1.082553 |
| C28 | C30 | 1.387969 |
| C29 | C31 | 1.388766 |
| C29 | H48 | 1.082420 |
| C30 | H49 | 1.081955 |
| C30 | C31 | 1.387982 |
| C31 | H50 | 1.081676 |
Solvation input
| CPCM Dielectric | -0.03754276Eh |
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 | -1928.17266448 | Eh |
| Nuclear Repulsion | 3253.57686536 | Eh |
| Electronic Energy | -5181.74952984 | Eh |
| One Electron Energy | -9113.87993638 | Eh |
| Two Electron Energy | 3932.13040653 | Eh |
| Potential Energy | -3849.77711963 | Eh |
| Kinetic Energy | 1921.60445515 | Eh |
| Virial Ratio | 2.00341809 | |
| Dispersion correction | -0.028029015 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.16312 | -31.87601 | 0.28711 |
| y | -14.46626 | 14.26602 | -0.20023 |
| z | -16.56931 | 14.40369 | -2.16563 |
| μ [Debye] | 5.57603 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17266448 | Eh |
| Final Single Point Energy | -1928.20069349 | |
| CPCM Dielectric | -0.03754276 | Eh |
| Nuclear Repulsion | 3253.57686536 | Eh |
| Dispersion correction | -0.028029015 | Eh |
Report data
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