GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF235_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456381 |
| 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 | 1.728883 |
| F2 | C18 | 1.337605 |
| F3 | C18 | 1.337350 |
| F4 | C18 | 1.331717 |
| O5 | C15 | 1.344120 |
| O5 | C17 | 1.423198 |
| O6 | C15 | 1.203891 |
| O7 | C23 | 1.364436 |
| O7 | C26 | 1.368986 |
| N8 | C20 | 1.148305 |
| C9 | C10 | 1.503591 |
| C9 | C11 | 1.511760 |
| C9 | C13 | 1.509647 |
| C9 | C12 | 1.509124 |
| C10 | C14 | 1.462420 |
| C10 | C11 | 1.527440 |
| C10 | H32 | 1.083308 |
| C11 | C15 | 1.473193 |
| C11 | H33 | 1.083171 |
| C12 | H36 | 1.085986 |
| C12 | H34 | 1.091697 |
| C12 | H35 | 1.091637 |
| C13 | H37 | 1.091729 |
| C13 | H39 | 1.090526 |
| C13 | H38 | 1.091480 |
| C14 | H40 | 1.081762 |
| C14 | C16 | 1.328864 |
| C16 | C18 | 1.495420 |
| C17 | C19 | 1.509587 |
| C17 | C20 | 1.464643 |
| C17 | H41 | 1.094421 |
| C19 | C22 | 1.386148 |
| C19 | C21 | 1.390774 |
| C21 | C23 | 1.384298 |
| C21 | H42 | 1.084215 |
| C22 | C24 | 1.388786 |
| C22 | H43 | 1.082532 |
| C23 | C25 | 1.391649 |
| C24 | H44 | 1.081903 |
| C24 | C25 | 1.384443 |
| C25 | H45 | 1.082714 |
| C26 | C27 | 1.389775 |
| C26 | C28 | 1.387815 |
| C27 | C29 | 1.387626 |
| C27 | H46 | 1.082952 |
| C28 | C30 | 1.387336 |
| C28 | H47 | 1.082816 |
| C29 | C31 | 1.388435 |
| C29 | H48 | 1.082428 |
| C30 | C31 | 1.388052 |
| C30 | H49 | 1.082439 |
| C31 | H50 | 1.081974 |
Solvation input
| CPCM Dielectric | -0.03073122Eh |
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 | -1928.18723463 | Eh |
| Nuclear Repulsion | 3044.96186531 | Eh |
| Electronic Energy | -4973.14909994 | Eh |
| One Electron Energy | -8696.80645232 | Eh |
| Two Electron Energy | 3723.65735238 | Eh |
| Potential Energy | -3849.80119814 | Eh |
| Kinetic Energy | 1921.61396351 | Eh |
| Virial Ratio | 2.00342070 | |
| Dispersion correction | -0.024128164 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.54840 | -10.36350 | 0.18490 |
| y | -41.50750 | 41.13216 | -0.37535 |
| z | 42.87257 | -40.33730 | 2.53527 |
| μ [Debye] | 6.53132 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18723463 | Eh |
| Final Single Point Energy | -1928.21136279 | |
| CPCM Dielectric | -0.03073122 | Eh |
| Nuclear Repulsion | 3044.96186531 | Eh |
| Dispersion correction | -0.024128164 | Eh |
Report data
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