GENERAL INFO
| Title: | Cyfluthrin_beta_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455592 |
| 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 | 1.721381 |
| Cl2 | C15 | 1.723306 |
| F3 | C23 | 1.335468 |
| O4 | C14 | 1.343949 |
| O4 | C16 | 1.421612 |
| O5 | C14 | 1.203098 |
| O6 | C24 | 1.371387 |
| O6 | C21 | 1.360259 |
| N7 | C18 | 1.148230 |
| C8 | C12 | 1.509225 |
| C8 | C11 | 1.509088 |
| C8 | C9 | 1.502713 |
| C8 | C10 | 1.518329 |
| C9 | H30 | 1.084070 |
| C9 | C13 | 1.467561 |
| C9 | C10 | 1.513222 |
| C10 | C14 | 1.472551 |
| C10 | H31 | 1.084339 |
| C11 | H33 | 1.087908 |
| C11 | H34 | 1.092028 |
| C11 | H32 | 1.091478 |
| C12 | H37 | 1.091624 |
| C12 | H35 | 1.091385 |
| C12 | H36 | 1.089194 |
| C13 | H38 | 1.083496 |
| C13 | C15 | 1.326900 |
| C16 | C18 | 1.464856 |
| C16 | H39 | 1.095240 |
| C16 | C17 | 1.509611 |
| C17 | C19 | 1.391445 |
| C17 | C20 | 1.385667 |
| C19 | H40 | 1.084024 |
| C19 | C21 | 1.382007 |
| C20 | C22 | 1.387904 |
| C20 | H41 | 1.082168 |
| C21 | C23 | 1.391957 |
| C22 | C23 | 1.376664 |
| C22 | H42 | 1.082168 |
| C24 | C25 | 1.388314 |
| C24 | C26 | 1.387912 |
| C25 | C27 | 1.386014 |
| C25 | H43 | 1.082899 |
| C26 | C28 | 1.388780 |
| C26 | H44 | 1.083093 |
| C27 | C29 | 1.389010 |
| C27 | H45 | 1.082426 |
| C28 | C29 | 1.387189 |
| C28 | H46 | 1.082414 |
| C29 | H47 | 1.081951 |
Solvation input
| CPCM Dielectric | -0.03261050Eh |
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 | -2149.93959899 | Eh |
| Nuclear Repulsion | 2874.00865262 | Eh |
| Electronic Energy | -5023.94825161 | Eh |
| One Electron Energy | -8661.20030949 | Eh |
| Two Electron Energy | 3637.25205788 | Eh |
| Potential Energy | -4293.40555776 | Eh |
| Kinetic Energy | 2143.46595876 | Eh |
| Virial Ratio | 2.00302017 | |
| Dispersion correction | -0.024107756 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.80450 | -6.16844 | -0.36394 |
| y | -33.07738 | 32.41192 | -0.66545 |
| z | -2.30242 | 1.64066 | -0.66176 |
| μ [Debye] | 2.55853 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93959899 | Eh |
| Final Single Point Energy | -2149.96370675 | |
| CPCM Dielectric | -0.0326105 | Eh |
| Nuclear Repulsion | 2874.00865262 | Eh |
| Dispersion correction | -0.024107756 | Eh |
Report data
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