GENERAL INFO
| Title: | Cyfluthrin_beta_CONF91_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455600 |
| 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 | 1.719825 |
| Cl2 | C15 | 1.719167 |
| F3 | C23 | 1.335491 |
| O4 | C14 | 1.346199 |
| O4 | C16 | 1.421812 |
| O5 | C14 | 1.204044 |
| O6 | C21 | 1.356673 |
| O6 | C24 | 1.372477 |
| N7 | C18 | 1.149043 |
| C8 | C12 | 1.509206 |
| C8 | C11 | 1.507862 |
| C8 | C10 | 1.522063 |
| C8 | C9 | 1.485901 |
| C9 | C13 | 1.478221 |
| C9 | H30 | 1.087305 |
| C9 | C10 | 1.520711 |
| C10 | H31 | 1.083687 |
| C10 | C14 | 1.468446 |
| C11 | H34 | 1.091571 |
| C11 | H33 | 1.091055 |
| C11 | H32 | 1.087421 |
| C12 | H35 | 1.090969 |
| C12 | H36 | 1.090216 |
| C12 | H37 | 1.091663 |
| C13 | H38 | 1.083768 |
| C13 | C15 | 1.325638 |
| C16 | H39 | 1.092729 |
| C16 | C18 | 1.467008 |
| C16 | C17 | 1.511472 |
| C17 | C19 | 1.387447 |
| C17 | C20 | 1.389903 |
| C19 | C21 | 1.386740 |
| C19 | H40 | 1.083064 |
| C20 | C22 | 1.384741 |
| C20 | H41 | 1.082414 |
| C21 | C23 | 1.388938 |
| C22 | H42 | 1.082318 |
| C22 | C23 | 1.378077 |
| C24 | C26 | 1.389224 |
| C24 | C25 | 1.386455 |
| C25 | H43 | 1.082667 |
| C25 | C27 | 1.387492 |
| C26 | H44 | 1.082963 |
| C26 | C28 | 1.387492 |
| C27 | H45 | 1.082228 |
| C27 | C29 | 1.387544 |
| C28 | C29 | 1.388411 |
| C28 | H46 | 1.082171 |
| C29 | H47 | 1.082014 |
Solvation input
| CPCM Dielectric | -0.03240792Eh |
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 | -2149.93437179 | Eh |
| Nuclear Repulsion | 3091.20950892 | Eh |
| Electronic Energy | -5241.14388070 | Eh |
| One Electron Energy | -9096.64617860 | Eh |
| Two Electron Energy | 3855.50229790 | Eh |
| Potential Energy | -4293.42198700 | Eh |
| Kinetic Energy | 2143.48761521 | Eh |
| Virial Ratio | 2.00300760 | |
| Dispersion correction | -0.027606543 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.20475 | 13.35307 | -0.85168 |
| y | 8.61084 | -6.55438 | 2.05645 |
| z | 28.14326 | -29.15976 | -1.01651 |
| μ [Debye] | 6.21969 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93437179 | Eh |
| Final Single Point Energy | -2149.96197833 | |
| CPCM Dielectric | -0.03240792 | Eh |
| Nuclear Repulsion | 3091.20950892 | Eh |
| Dispersion correction | -0.027606543 | Eh |
Report data
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