GENERAL INFO
| Title: | Cyfluthrin_beta_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455563 |
| 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 | 1.721568 |
| Cl2 | C15 | 1.722992 |
| F3 | C23 | 1.335402 |
| O4 | C14 | 1.342820 |
| O4 | C16 | 1.424502 |
| O5 | C14 | 1.203818 |
| O6 | C21 | 1.355305 |
| O6 | C24 | 1.369970 |
| N7 | C18 | 1.148179 |
| C8 | C9 | 1.501926 |
| C8 | C12 | 1.508856 |
| C8 | C10 | 1.517897 |
| C8 | C11 | 1.508572 |
| C9 | C13 | 1.467943 |
| C9 | C10 | 1.514120 |
| C9 | H30 | 1.084079 |
| C10 | C14 | 1.473002 |
| C10 | H31 | 1.084396 |
| C11 | H34 | 1.087861 |
| C11 | H32 | 1.091753 |
| C11 | H33 | 1.091349 |
| C12 | H37 | 1.089240 |
| C12 | H36 | 1.091260 |
| C12 | H35 | 1.091640 |
| C13 | C15 | 1.326862 |
| C13 | H38 | 1.083552 |
| C16 | H39 | 1.094744 |
| C16 | C18 | 1.463793 |
| C16 | C17 | 1.508994 |
| C17 | C20 | 1.389471 |
| C17 | C19 | 1.387237 |
| C19 | H40 | 1.082994 |
| C19 | C21 | 1.386257 |
| C20 | H41 | 1.082876 |
| C20 | C22 | 1.385394 |
| C21 | C23 | 1.388661 |
| C22 | H42 | 1.082275 |
| C22 | C23 | 1.378806 |
| C24 | C25 | 1.389074 |
| C24 | C26 | 1.387675 |
| C25 | H43 | 1.082901 |
| C25 | C27 | 1.388129 |
| C26 | H44 | 1.082918 |
| C26 | C28 | 1.386402 |
| C27 | C29 | 1.387866 |
| C27 | H45 | 1.082284 |
| C28 | H46 | 1.082271 |
| C28 | C29 | 1.388146 |
| C29 | H47 | 1.081920 |
Solvation input
| CPCM Dielectric | -0.03182651Eh |
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 | -2149.93896159 | Eh |
| Nuclear Repulsion | 2918.32676955 | Eh |
| Electronic Energy | -5068.26573114 | Eh |
| One Electron Energy | -8749.53797324 | Eh |
| Two Electron Energy | 3681.27224211 | Eh |
| Potential Energy | -4293.41316279 | Eh |
| Kinetic Energy | 2143.47420120 | Eh |
| Virial Ratio | 2.00301602 | |
| Dispersion correction | -0.024532398 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.45567 | -12.19037 | -0.73470 |
| y | -11.60675 | 11.54966 | -0.05709 |
| z | 8.51146 | -7.38193 | 1.12953 |
| μ [Debye] | 3.42802 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93896159 | Eh |
| Final Single Point Energy | -2149.96349398 | |
| CPCM Dielectric | -0.03182651 | Eh |
| Nuclear Repulsion | 2918.32676955 | Eh |
| Dispersion correction | -0.024532398 | Eh |
Report data
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