GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF247_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456389 |
| 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 | 1.729692 |
| F2 | C18 | 1.339203 |
| F3 | C18 | 1.336725 |
| F4 | C18 | 1.332688 |
| O5 | C17 | 1.423944 |
| O5 | C15 | 1.343491 |
| O6 | C15 | 1.203425 |
| O7 | C26 | 1.371176 |
| O7 | C23 | 1.362939 |
| N8 | C20 | 1.148387 |
| C9 | C11 | 1.513809 |
| C9 | C13 | 1.509387 |
| C9 | C10 | 1.505398 |
| C9 | C12 | 1.508558 |
| C10 | C11 | 1.524858 |
| C10 | H32 | 1.083599 |
| C10 | C14 | 1.463602 |
| C11 | H33 | 1.083660 |
| C11 | C15 | 1.474488 |
| C12 | H35 | 1.091738 |
| C12 | H34 | 1.091723 |
| C12 | H36 | 1.087099 |
| C13 | H39 | 1.090574 |
| C13 | H38 | 1.091589 |
| C13 | H37 | 1.091540 |
| C14 | C16 | 1.328946 |
| C14 | H40 | 1.080443 |
| C16 | C18 | 1.496335 |
| C17 | C19 | 1.511306 |
| C17 | H41 | 1.094973 |
| C17 | C20 | 1.464950 |
| C19 | C22 | 1.390486 |
| C19 | C21 | 1.385778 |
| C21 | H42 | 1.083715 |
| C21 | C23 | 1.389040 |
| C22 | H43 | 1.083341 |
| C22 | C24 | 1.385610 |
| C23 | C25 | 1.389140 |
| C24 | H44 | 1.082250 |
| C24 | C25 | 1.388250 |
| C25 | H45 | 1.082644 |
| C26 | C28 | 1.386858 |
| C26 | C27 | 1.389567 |
| C27 | H46 | 1.083251 |
| C27 | C29 | 1.387512 |
| C28 | H47 | 1.082892 |
| C28 | C30 | 1.388269 |
| C29 | C31 | 1.389110 |
| C29 | H48 | 1.082509 |
| C30 | H49 | 1.082474 |
| C30 | C31 | 1.387636 |
| C31 | H50 | 1.082232 |
Solvation input
| CPCM Dielectric | -0.03164795Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.18758643 | Eh |
| Nuclear Repulsion | 3093.79966078 | Eh |
| Electronic Energy | -5021.98724721 | Eh |
| One Electron Energy | -8794.55051227 | Eh |
| Two Electron Energy | 3772.56326506 | Eh |
| Potential Energy | -3849.77507220 | Eh |
| Kinetic Energy | 1921.58748577 | Eh |
| Virial Ratio | 2.00343471 | |
| Dispersion correction | -0.024613070 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.51059 | -33.14524 | 0.36536 |
| y | -34.73500 | 33.24951 | -1.48549 |
| z | -13.01476 | 10.93120 | -2.08356 |
| μ [Debye] | 6.57014 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18758643 | Eh |
| Final Single Point Energy | -1928.2121995 | |
| CPCM Dielectric | -0.03164795 | Eh |
| Nuclear Repulsion | 3093.79966078 | Eh |
| Dispersion correction | -0.024613070 | Eh |
Report data
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