GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF51_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456570 |
| 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 | 1.727584 |
| F2 | C18 | 1.338633 |
| F3 | C18 | 1.336458 |
| F4 | C18 | 1.332966 |
| O5 | C17 | 1.418578 |
| O5 | C15 | 1.348510 |
| O6 | C15 | 1.204240 |
| O7 | C26 | 1.373492 |
| O7 | C23 | 1.366734 |
| N8 | C20 | 1.150423 |
| C9 | C13 | 1.510949 |
| C9 | C12 | 1.509153 |
| C9 | C10 | 1.505905 |
| C9 | C11 | 1.500119 |
| C10 | C14 | 1.462148 |
| C10 | H32 | 1.082985 |
| C10 | C11 | 1.537552 |
| C11 | H33 | 1.083705 |
| C11 | C15 | 1.470933 |
| C12 | H34 | 1.091017 |
| C12 | H36 | 1.085257 |
| C12 | H35 | 1.090841 |
| C13 | H38 | 1.090858 |
| C13 | H39 | 1.090170 |
| C13 | H37 | 1.091121 |
| C14 | H40 | 1.082063 |
| C14 | C16 | 1.328422 |
| C16 | C18 | 1.494862 |
| C17 | H41 | 1.093035 |
| C17 | C20 | 1.466615 |
| C17 | C19 | 1.515557 |
| C19 | C21 | 1.385258 |
| C19 | C22 | 1.391687 |
| C21 | C23 | 1.389250 |
| C21 | H42 | 1.083128 |
| C22 | C24 | 1.385144 |
| C22 | H43 | 1.082020 |
| C23 | C25 | 1.387593 |
| C24 | C25 | 1.387590 |
| C24 | H44 | 1.081405 |
| C25 | H45 | 1.081961 |
| C26 | C28 | 1.387172 |
| C26 | C27 | 1.388874 |
| C27 | H46 | 1.082164 |
| C27 | C29 | 1.387389 |
| C28 | H47 | 1.082647 |
| C28 | C30 | 1.387825 |
| C29 | C31 | 1.388755 |
| C29 | H48 | 1.082015 |
| C30 | C31 | 1.387962 |
| C30 | H49 | 1.082081 |
| C31 | H50 | 1.081640 |
Solvation input
| CPCM Dielectric | -0.03804607Eh |
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 | -1928.17082475 | Eh |
| Nuclear Repulsion | 3324.49332549 | Eh |
| Electronic Energy | -5252.66415024 | Eh |
| One Electron Energy | -9256.57951249 | Eh |
| Two Electron Energy | 4003.91536225 | Eh |
| Potential Energy | -3849.77809529 | Eh |
| Kinetic Energy | 1921.60727054 | Eh |
| Virial Ratio | 2.00341566 | |
| Dispersion correction | -0.028745405 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.21301 | -14.14320 | -0.93019 |
| y | 5.93277 | -4.12430 | 1.80848 |
| z | -12.53515 | 14.27580 | 1.74065 |
| μ [Debye] | 6.80409 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17082475 | Eh |
| Final Single Point Energy | -1928.19957015 | |
| CPCM Dielectric | -0.03804607 | Eh |
| Nuclear Repulsion | 3324.49332549 | Eh |
| Dispersion correction | -0.028745405 | Eh |
Report data
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