GENERAL INFO
| Title: | Cyfluthrin_beta_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455497 |
| 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 | 1.720840 |
| Cl2 | C15 | 1.723200 |
| F3 | C23 | 1.337871 |
| O4 | C16 | 1.411623 |
| O4 | C14 | 1.348701 |
| O5 | C14 | 1.202454 |
| O6 | C21 | 1.353009 |
| O6 | C24 | 1.375737 |
| N7 | C18 | 1.148385 |
| C8 | C9 | 1.499981 |
| C8 | C11 | 1.509011 |
| C8 | C10 | 1.516384 |
| C8 | C12 | 1.510015 |
| C9 | C10 | 1.520936 |
| C9 | C13 | 1.467681 |
| C9 | H30 | 1.084237 |
| C10 | H31 | 1.083943 |
| C10 | C14 | 1.470421 |
| C11 | H34 | 1.091558 |
| C11 | H33 | 1.087206 |
| C11 | H32 | 1.091628 |
| C12 | H37 | 1.091674 |
| C12 | H35 | 1.091409 |
| C12 | H36 | 1.089426 |
| C13 | C15 | 1.327111 |
| C13 | H38 | 1.083709 |
| C16 | C18 | 1.469589 |
| C16 | H39 | 1.094081 |
| C16 | C17 | 1.518748 |
| C17 | C19 | 1.391431 |
| C17 | C20 | 1.386413 |
| C19 | H40 | 1.082040 |
| C19 | C21 | 1.386636 |
| C20 | H41 | 1.082533 |
| C20 | C22 | 1.388004 |
| C21 | C23 | 1.391819 |
| C22 | H42 | 1.082309 |
| C22 | C23 | 1.373861 |
| C24 | C26 | 1.385701 |
| C24 | C25 | 1.387581 |
| C25 | C27 | 1.387582 |
| C25 | H43 | 1.083403 |
| C26 | H44 | 1.083012 |
| C26 | C28 | 1.388343 |
| C27 | C29 | 1.389462 |
| C27 | H45 | 1.082470 |
| C28 | C29 | 1.387729 |
| C28 | H46 | 1.081897 |
| C29 | H47 | 1.082098 |
Solvation input
| CPCM Dielectric | -0.03431059Eh |
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 | -2149.93646026 | Eh |
| Nuclear Repulsion | 3088.88267142 | Eh |
| Electronic Energy | -5238.81913167 | Eh |
| One Electron Energy | -9091.18549038 | Eh |
| Two Electron Energy | 3852.36635870 | Eh |
| Potential Energy | -4293.38410737 | Eh |
| Kinetic Energy | 2143.44764711 | Eh |
| Virial Ratio | 2.00302728 | |
| Dispersion correction | -0.027970964 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.28770 | 0.83046 | -1.45724 |
| y | 20.98382 | -20.74859 | 0.23522 |
| z | -11.39944 | 8.88590 | -2.51354 |
| μ [Debye] | 7.40914 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93646026 | Eh |
| Final Single Point Energy | -2149.96443122 | |
| CPCM Dielectric | -0.03431059 | Eh |
| Nuclear Repulsion | 3088.88267142 | Eh |
| Dispersion correction | -0.027970964 | Eh |
Report data
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