GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456411 |
| 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 | 1.727405 |
| F2 | C18 | 1.333050 |
| F3 | C18 | 1.338410 |
| F4 | C18 | 1.335301 |
| O5 | C17 | 1.422057 |
| O5 | C15 | 1.346670 |
| O6 | C15 | 1.202413 |
| O7 | C23 | 1.362369 |
| O7 | C26 | 1.368912 |
| N8 | C20 | 1.148395 |
| C9 | C12 | 1.509031 |
| C9 | C10 | 1.504965 |
| C9 | C13 | 1.511442 |
| C9 | C11 | 1.500374 |
| C10 | C14 | 1.463562 |
| C10 | H32 | 1.082962 |
| C10 | C11 | 1.538038 |
| C11 | C15 | 1.473585 |
| C11 | H33 | 1.083854 |
| C12 | H36 | 1.091124 |
| C12 | H35 | 1.091280 |
| C12 | H34 | 1.085511 |
| C13 | H37 | 1.091316 |
| C13 | H38 | 1.090694 |
| C13 | H39 | 1.091435 |
| C14 | H40 | 1.082191 |
| C14 | C16 | 1.329158 |
| C16 | C18 | 1.497175 |
| C17 | C19 | 1.513792 |
| C17 | H41 | 1.092926 |
| C17 | C20 | 1.465819 |
| C19 | C22 | 1.391553 |
| C19 | C21 | 1.386093 |
| C21 | C23 | 1.390116 |
| C21 | H42 | 1.082905 |
| C22 | H43 | 1.082727 |
| C22 | C24 | 1.384940 |
| C23 | C25 | 1.387105 |
| C24 | H44 | 1.081952 |
| C24 | C25 | 1.386551 |
| C25 | H45 | 1.082586 |
| C26 | C28 | 1.388242 |
| C26 | C27 | 1.389868 |
| C27 | H46 | 1.082425 |
| C27 | C29 | 1.387510 |
| C28 | H47 | 1.082978 |
| C28 | C30 | 1.387252 |
| C29 | H48 | 1.082371 |
| C29 | C31 | 1.388179 |
| C30 | H49 | 1.082456 |
| C30 | C31 | 1.388101 |
| C31 | H50 | 1.082042 |
Solvation input
| CPCM Dielectric | -0.03217107Eh |
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 | -1928.18272269 | Eh |
| Nuclear Repulsion | 3393.27400660 | Eh |
| Electronic Energy | -5321.45672929 | Eh |
| One Electron Energy | -9394.37193968 | Eh |
| Two Electron Energy | 4072.91521039 | Eh |
| Potential Energy | -3849.80267511 | Eh |
| Kinetic Energy | 1921.61995242 | Eh |
| Virial Ratio | 2.00341523 | |
| Dispersion correction | -0.030315336 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.56532 | -10.62944 | -0.06412 |
| y | 10.62671 | -8.36485 | 2.26185 |
| z | -25.13608 | 26.14121 | 1.00512 |
| μ [Debye] | 6.29338 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18272269 | Eh |
| Final Single Point Energy | -1928.21303803 | |
| CPCM Dielectric | -0.03217107 | Eh |
| Nuclear Repulsion | 3393.2740066 | Eh |
| Dispersion correction | -0.030315336 | Eh |
Report data
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