GENERAL INFO
| Title: | Cyfluthrin_beta_CONF120_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455480 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H18Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.721733 |
| Cl2 | C15 | 1.723081 |
| F3 | C23 | 1.335932 |
| O4 | C16 | 1.418555 |
| O4 | C14 | 1.344684 |
| O5 | C14 | 1.202924 |
| O6 | C24 | 1.372076 |
| O6 | C21 | 1.359291 |
| N7 | C18 | 1.148434 |
| C8 | C11 | 1.508483 |
| C8 | C10 | 1.518006 |
| C8 | C12 | 1.509578 |
| C8 | C9 | 1.502233 |
| C9 | C10 | 1.515124 |
| C9 | C13 | 1.468437 |
| C9 | H30 | 1.084113 |
| C10 | H31 | 1.084238 |
| C10 | C14 | 1.473250 |
| C11 | H33 | 1.091909 |
| C11 | H34 | 1.091389 |
| C11 | H32 | 1.087908 |
| C12 | H35 | 1.091226 |
| C12 | H36 | 1.089124 |
| C12 | H37 | 1.091604 |
| C13 | C15 | 1.327044 |
| C13 | H38 | 1.083638 |
| C16 | H39 | 1.095181 |
| C16 | C18 | 1.465463 |
| C16 | C17 | 1.511649 |
| C17 | C20 | 1.388300 |
| C17 | C19 | 1.388094 |
| C19 | H40 | 1.083629 |
| C19 | C21 | 1.384843 |
| C20 | C22 | 1.386116 |
| C20 | H41 | 1.082038 |
| C21 | C23 | 1.390134 |
| C22 | H42 | 1.082192 |
| C22 | C23 | 1.378070 |
| C24 | C25 | 1.387683 |
| C24 | C26 | 1.388113 |
| C25 | H43 | 1.083131 |
| C25 | C27 | 1.388749 |
| C26 | H44 | 1.082863 |
| C26 | C28 | 1.385954 |
| C27 | H45 | 1.082361 |
| C27 | C29 | 1.387137 |
| C28 | H46 | 1.082374 |
| C28 | C29 | 1.388897 |
| C29 | H47 | 1.081947 |
Solvation input
| CPCM Dielectric | -0.03340583Eh |
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 | -2149.93912864 | Eh |
| Nuclear Repulsion | 2852.56462301 | Eh |
| Electronic Energy | -5002.50375166 | Eh |
| One Electron Energy | -8618.10844395 | Eh |
| Two Electron Energy | 3615.60469229 | Eh |
| Potential Energy | -4293.39616361 | Eh |
| Kinetic Energy | 2143.45703497 | Eh |
| Virial Ratio | 2.00302413 | |
| Dispersion correction | -0.023667543 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.04192 | -11.03194 | -0.99002 |
| y | -22.24965 | 21.67136 | -0.57829 |
| z | 12.13699 | -10.61268 | 1.52432 |
| μ [Debye] | 4.84818 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93912864 | Eh |
| Final Single Point Energy | -2149.96279619 | |
| CPCM Dielectric | -0.03340583 | Eh |
| Nuclear Repulsion | 2852.56462301 | Eh |
| Dispersion correction | -0.023667543 | Eh |
Report data
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