GENERAL INFO
| Title: | Cyfluthrin_beta_CONF126_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455485 |
| 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 | 1.721092 |
| Cl2 | C15 | 1.723377 |
| F3 | C23 | 1.335012 |
| O4 | C14 | 1.344024 |
| O4 | C16 | 1.424703 |
| O5 | C14 | 1.203733 |
| O6 | C21 | 1.360331 |
| O6 | C24 | 1.370457 |
| N7 | C18 | 1.148563 |
| C8 | C11 | 1.509383 |
| C8 | C9 | 1.499958 |
| C8 | C12 | 1.509804 |
| C8 | C10 | 1.517687 |
| C9 | C13 | 1.467598 |
| C9 | H30 | 1.084146 |
| C9 | C10 | 1.518436 |
| C10 | C14 | 1.471963 |
| C10 | H31 | 1.083961 |
| C11 | H32 | 1.091473 |
| C11 | H33 | 1.087352 |
| C11 | H34 | 1.091736 |
| C12 | H37 | 1.089325 |
| C12 | H36 | 1.091362 |
| C12 | H35 | 1.091658 |
| C13 | C15 | 1.327104 |
| C13 | H38 | 1.083450 |
| C16 | C17 | 1.507205 |
| C16 | C18 | 1.464482 |
| C16 | H39 | 1.094364 |
| C17 | C19 | 1.391990 |
| C17 | C20 | 1.386030 |
| C19 | C21 | 1.381142 |
| C19 | H40 | 1.084369 |
| C20 | C22 | 1.387796 |
| C20 | H41 | 1.081940 |
| C21 | C23 | 1.391800 |
| C22 | H42 | 1.082101 |
| C22 | C23 | 1.376645 |
| C24 | C26 | 1.389123 |
| C24 | C25 | 1.388140 |
| C25 | H43 | 1.082834 |
| C25 | C27 | 1.389464 |
| C26 | C28 | 1.385717 |
| C26 | H44 | 1.082925 |
| C27 | C29 | 1.386529 |
| C27 | H45 | 1.082467 |
| C28 | C29 | 1.389329 |
| C28 | H46 | 1.082437 |
| C29 | H47 | 1.082025 |
Solvation input
| CPCM Dielectric | -0.03165614Eh |
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 | -2149.93973561 | Eh |
| Nuclear Repulsion | 2846.68667169 | Eh |
| Electronic Energy | -4996.62640730 | Eh |
| One Electron Energy | -8606.52473621 | Eh |
| Two Electron Energy | 3609.89832892 | Eh |
| Potential Energy | -4293.40164245 | Eh |
| Kinetic Energy | 2143.46190684 | Eh |
| Virial Ratio | 2.00302213 | |
| Dispersion correction | -0.023441027 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.31563 | -5.63248 | -0.31685 |
| y | -29.90764 | 29.58079 | -0.32685 |
| z | -12.58816 | 11.33655 | -1.25160 |
| μ [Debye] | 3.38521 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93973561 | Eh |
| Final Single Point Energy | -2149.96317664 | |
| CPCM Dielectric | -0.03165614 | Eh |
| Nuclear Repulsion | 2846.68667169 | Eh |
| Dispersion correction | -0.023441027 | Eh |
Report data
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