GENERAL INFO
| Title: | Cyfluthrin_beta_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455584 |
| 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 | 1.721858 |
| Cl2 | C15 | 1.723298 |
| F3 | C23 | 1.335298 |
| O4 | C16 | 1.419853 |
| O4 | C14 | 1.344424 |
| O5 | C14 | 1.202709 |
| O6 | C24 | 1.370972 |
| O6 | C21 | 1.360695 |
| N7 | C18 | 1.148199 |
| C8 | C9 | 1.504577 |
| C8 | C10 | 1.517657 |
| C8 | C12 | 1.509349 |
| C8 | C11 | 1.508950 |
| C9 | C13 | 1.467870 |
| C9 | H30 | 1.084099 |
| C9 | C10 | 1.511079 |
| C10 | H31 | 1.084571 |
| C10 | C14 | 1.473492 |
| C11 | H33 | 1.088405 |
| C11 | H32 | 1.091605 |
| C11 | H34 | 1.092161 |
| C12 | H36 | 1.089353 |
| C12 | H35 | 1.091427 |
| C12 | H37 | 1.091631 |
| C13 | H38 | 1.083475 |
| C13 | C15 | 1.326995 |
| C16 | C17 | 1.510803 |
| C16 | C18 | 1.465467 |
| C16 | H39 | 1.095220 |
| C17 | C20 | 1.385875 |
| C17 | C19 | 1.390645 |
| C19 | C21 | 1.382068 |
| C19 | H40 | 1.083702 |
| C20 | C22 | 1.387501 |
| C20 | H41 | 1.082263 |
| C21 | C23 | 1.391184 |
| C22 | C23 | 1.376715 |
| C22 | H42 | 1.082172 |
| C24 | C25 | 1.388082 |
| C24 | C26 | 1.388627 |
| C25 | C27 | 1.388784 |
| C25 | H43 | 1.082935 |
| C26 | H44 | 1.082887 |
| C26 | C28 | 1.385943 |
| C27 | C29 | 1.386874 |
| C27 | H45 | 1.082374 |
| C28 | C29 | 1.389046 |
| C28 | H46 | 1.082369 |
| C29 | H47 | 1.081861 |
Solvation input
| CPCM Dielectric | -0.03312420Eh |
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 | -2149.93900259 | Eh |
| Nuclear Repulsion | 2895.00716706 | Eh |
| Electronic Energy | -5044.94616965 | Eh |
| One Electron Energy | -8703.16298300 | Eh |
| Two Electron Energy | 3658.21681334 | Eh |
| Potential Energy | -4293.40599580 | Eh |
| Kinetic Energy | 2143.46699320 | Eh |
| Virial Ratio | 2.00301941 | |
| Dispersion correction | -0.024716540 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.57894 | -5.87461 | -0.29567 |
| y | -32.99803 | 32.37474 | -0.62329 |
| z | 1.91569 | -2.26841 | -0.35272 |
| μ [Debye] | 1.96939 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93900259 | Eh |
| Final Single Point Energy | -2149.96371913 | |
| CPCM Dielectric | -0.0331242 | Eh |
| Nuclear Repulsion | 2895.00716706 | Eh |
| Dispersion correction | -0.024716540 | Eh |
Report data
This HTML file
