GENERAL INFO
| Title: | Cyfluthrin_beta_CONF304_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455549 |
| 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 | 1.719815 |
| Cl2 | C15 | 1.719996 |
| F3 | C23 | 1.335527 |
| O4 | C14 | 1.343662 |
| O4 | C16 | 1.422175 |
| O5 | C14 | 1.204360 |
| O6 | C21 | 1.354838 |
| O6 | C24 | 1.370898 |
| N7 | C18 | 1.148579 |
| C8 | C9 | 1.489593 |
| C8 | C11 | 1.507952 |
| C8 | C12 | 1.509039 |
| C8 | C10 | 1.524090 |
| C9 | C13 | 1.479444 |
| C9 | C10 | 1.510584 |
| C9 | H30 | 1.087761 |
| C10 | H31 | 1.083902 |
| C10 | C14 | 1.469512 |
| C11 | H34 | 1.091452 |
| C11 | H32 | 1.091556 |
| C11 | H33 | 1.087582 |
| C12 | H36 | 1.090596 |
| C12 | H35 | 1.091346 |
| C12 | H37 | 1.091721 |
| C13 | H38 | 1.084268 |
| C13 | C15 | 1.325148 |
| C16 | C18 | 1.464417 |
| C16 | H39 | 1.094568 |
| C16 | C17 | 1.508725 |
| C17 | C19 | 1.388659 |
| C17 | C20 | 1.388825 |
| C19 | H40 | 1.082839 |
| C19 | C21 | 1.386521 |
| C20 | H41 | 1.082836 |
| C20 | C22 | 1.385505 |
| C21 | C23 | 1.390278 |
| C22 | C23 | 1.377684 |
| C22 | H42 | 1.082225 |
| C24 | C25 | 1.389007 |
| C24 | C26 | 1.387279 |
| C25 | C27 | 1.387962 |
| C25 | H43 | 1.082862 |
| C26 | C28 | 1.387080 |
| C26 | H44 | 1.082957 |
| C27 | H45 | 1.082413 |
| C27 | C29 | 1.388369 |
| C28 | C29 | 1.388062 |
| C28 | H46 | 1.082354 |
| C29 | H47 | 1.082000 |
Solvation input
| CPCM Dielectric | -0.03109009Eh |
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 | -2149.93681700 | Eh |
| Nuclear Repulsion | 2915.48191538 | Eh |
| Electronic Energy | -5065.41873238 | Eh |
| One Electron Energy | -8744.40071907 | Eh |
| Two Electron Energy | 3678.98198668 | Eh |
| Potential Energy | -4293.41899745 | Eh |
| Kinetic Energy | 2143.48218045 | Eh |
| Virial Ratio | 2.00301129 | |
| Dispersion correction | -0.024407639 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.07110 | -5.09128 | -1.02018 |
| y | -19.69526 | 19.37255 | -0.32271 |
| z | 13.56238 | -12.17027 | 1.39211 |
| μ [Debye] | 4.46292 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.936817 | Eh |
| Final Single Point Energy | -2149.96122464 | |
| CPCM Dielectric | -0.03109009 | Eh |
| Nuclear Repulsion | 2915.48191538 | Eh |
| Dispersion correction | -0.024407639 | Eh |
Report data
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