GENERAL INFO
| Title: | Cyfluthrin_beta_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455586 |
| 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 | 1.721773 |
| Cl2 | C15 | 1.722964 |
| F3 | C23 | 1.335039 |
| O4 | C16 | 1.420549 |
| O4 | C14 | 1.344205 |
| O5 | C14 | 1.202830 |
| O6 | C24 | 1.370969 |
| O6 | C21 | 1.361108 |
| N7 | C18 | 1.148615 |
| C8 | C9 | 1.504561 |
| C8 | C10 | 1.517800 |
| C8 | C12 | 1.509034 |
| C8 | C11 | 1.508809 |
| C9 | C13 | 1.467957 |
| C9 | H30 | 1.084031 |
| C9 | C10 | 1.510502 |
| C10 | H31 | 1.084606 |
| C10 | C14 | 1.473410 |
| C11 | H33 | 1.088295 |
| C11 | H34 | 1.092117 |
| C11 | H32 | 1.091412 |
| C12 | H36 | 1.091354 |
| C12 | H37 | 1.089232 |
| C12 | H35 | 1.091605 |
| C13 | H38 | 1.083515 |
| C13 | C15 | 1.327001 |
| C16 | C18 | 1.464991 |
| C16 | C17 | 1.510753 |
| C16 | H39 | 1.095122 |
| C17 | C19 | 1.390950 |
| C17 | C20 | 1.385924 |
| C19 | C21 | 1.382468 |
| C19 | H40 | 1.083792 |
| C20 | C22 | 1.387699 |
| C20 | H41 | 1.082222 |
| C21 | C23 | 1.391201 |
| C22 | C23 | 1.376785 |
| C22 | H42 | 1.082112 |
| C24 | C25 | 1.388248 |
| C24 | C26 | 1.388984 |
| C25 | C27 | 1.389369 |
| C25 | H43 | 1.082967 |
| C26 | H44 | 1.083101 |
| C26 | C28 | 1.386246 |
| C27 | C29 | 1.386842 |
| C27 | H45 | 1.082593 |
| C28 | C29 | 1.389370 |
| C28 | H46 | 1.082493 |
| C29 | H47 | 1.082175 |
Solvation input
| CPCM Dielectric | -0.03302886Eh |
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 | -2149.93911914 | Eh |
| Nuclear Repulsion | 2890.99698257 | Eh |
| Electronic Energy | -5040.93610171 | Eh |
| One Electron Energy | -8695.14414134 | Eh |
| Two Electron Energy | 3654.20803964 | Eh |
| Potential Energy | -4293.39707086 | Eh |
| Kinetic Energy | 2143.45795172 | Eh |
| Virial Ratio | 2.00302370 | |
| Dispersion correction | -0.024625387 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.62717 | -5.91111 | -0.28394 |
| y | -32.92387 | 32.34898 | -0.57488 |
| z | 0.93444 | -1.32881 | -0.39437 |
| μ [Debye] | 1.91335 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93911914 | Eh |
| Final Single Point Energy | -2149.96374452 | |
| CPCM Dielectric | -0.03302886 | Eh |
| Nuclear Repulsion | 2890.99698257 | Eh |
| Dispersion correction | -0.024625387 | Eh |
Report data
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