GENERAL INFO
| Title: | Cyfluthrin_beta_CONF158_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455506 |
| 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 | 1.721463 |
| Cl2 | C15 | 1.722996 |
| F3 | C23 | 1.335430 |
| O4 | C14 | 1.346791 |
| O4 | C16 | 1.424669 |
| O5 | C14 | 1.203137 |
| O6 | C24 | 1.373461 |
| O6 | C21 | 1.355041 |
| N7 | C18 | 1.148399 |
| C8 | C9 | 1.499171 |
| C8 | C12 | 1.509725 |
| C8 | C11 | 1.508825 |
| C8 | C10 | 1.516570 |
| C9 | H30 | 1.083933 |
| C9 | C10 | 1.520462 |
| C9 | C13 | 1.467108 |
| C10 | C14 | 1.472923 |
| C10 | H31 | 1.083959 |
| C11 | H32 | 1.091501 |
| C11 | H34 | 1.091675 |
| C11 | H33 | 1.087606 |
| C12 | H37 | 1.091653 |
| C12 | H36 | 1.089276 |
| C12 | H35 | 1.091288 |
| C13 | H38 | 1.083482 |
| C13 | C15 | 1.327327 |
| C16 | C17 | 1.504001 |
| C16 | H39 | 1.092869 |
| C16 | C18 | 1.466385 |
| C17 | C20 | 1.386571 |
| C17 | C19 | 1.390907 |
| C19 | H40 | 1.083977 |
| C19 | C21 | 1.384596 |
| C20 | C22 | 1.387246 |
| C20 | H41 | 1.082183 |
| C21 | C23 | 1.392477 |
| C22 | C23 | 1.376282 |
| C22 | H42 | 1.082175 |
| C24 | C25 | 1.389151 |
| C24 | C26 | 1.386281 |
| C25 | H43 | 1.082874 |
| C25 | C27 | 1.387307 |
| C26 | C28 | 1.387953 |
| C26 | H44 | 1.082797 |
| C27 | H45 | 1.082370 |
| C27 | C29 | 1.388498 |
| C28 | C29 | 1.387534 |
| C28 | H46 | 1.082308 |
| C29 | H47 | 1.082009 |
Solvation input
| CPCM Dielectric | -0.03182131Eh |
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 | -2149.93881880 | Eh |
| Nuclear Repulsion | 2835.30737785 | Eh |
| Electronic Energy | -4985.24619666 | Eh |
| One Electron Energy | -8583.82350716 | Eh |
| Two Electron Energy | 3598.57731050 | Eh |
| Potential Energy | -4293.40198249 | Eh |
| Kinetic Energy | 2143.46316369 | Eh |
| Virial Ratio | 2.00302112 | |
| Dispersion correction | -0.022658699 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.48848 | -12.12349 | 0.36499 |
| y | -7.26117 | 7.72530 | 0.46413 |
| z | -15.88136 | 13.92548 | -1.95588 |
| μ [Debye] | 5.19304 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.9388188 | Eh |
| Final Single Point Energy | -2149.9614775 | |
| CPCM Dielectric | -0.03182131 | Eh |
| Nuclear Repulsion | 2835.30737785 | Eh |
| Dispersion correction | -0.022658699 | Eh |
Report data
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