GENERAL INFO
| Title: | Cyfluthrin_beta_CONF57_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455576 |
| 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 | 1.721447 |
| Cl2 | C15 | 1.723227 |
| F3 | C23 | 1.335784 |
| O4 | C16 | 1.419861 |
| O4 | C14 | 1.345052 |
| O5 | C14 | 1.202460 |
| O6 | C21 | 1.359958 |
| O6 | C24 | 1.369603 |
| N7 | C18 | 1.148475 |
| C8 | C9 | 1.505772 |
| C8 | C10 | 1.517577 |
| C8 | C11 | 1.508447 |
| C8 | C12 | 1.508573 |
| C9 | C13 | 1.468682 |
| C9 | H30 | 1.084211 |
| C9 | C10 | 1.508220 |
| C10 | H31 | 1.084927 |
| C10 | C14 | 1.474485 |
| C11 | H33 | 1.092164 |
| C11 | H32 | 1.088709 |
| C11 | H34 | 1.091674 |
| C12 | H36 | 1.089449 |
| C12 | H35 | 1.091361 |
| C12 | H37 | 1.091648 |
| C13 | H38 | 1.083765 |
| C13 | C15 | 1.326917 |
| C16 | C17 | 1.511141 |
| C16 | C18 | 1.465251 |
| C16 | H39 | 1.095856 |
| C17 | C20 | 1.385936 |
| C17 | C19 | 1.389789 |
| C19 | H40 | 1.083616 |
| C19 | C21 | 1.382537 |
| C20 | C22 | 1.387752 |
| C20 | H41 | 1.082460 |
| C21 | C23 | 1.390509 |
| C22 | H42 | 1.082197 |
| C22 | C23 | 1.377456 |
| C24 | C25 | 1.388540 |
| C24 | C26 | 1.388895 |
| C25 | C27 | 1.389446 |
| C25 | H43 | 1.083141 |
| C26 | H44 | 1.083169 |
| C26 | C28 | 1.386362 |
| C27 | C29 | 1.387153 |
| C27 | H45 | 1.082629 |
| C28 | H46 | 1.082493 |
| C28 | C29 | 1.389385 |
| C29 | H47 | 1.082329 |
Solvation input
| CPCM Dielectric | -0.03336320Eh |
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 | -2149.93844564 | Eh |
| Nuclear Repulsion | 2907.93904755 | Eh |
| Electronic Energy | -5057.87749319 | Eh |
| One Electron Energy | -8728.99306580 | Eh |
| Two Electron Energy | 3671.11557262 | Eh |
| Potential Energy | -4293.39671799 | Eh |
| Kinetic Energy | 2143.45827236 | Eh |
| Virial Ratio | 2.00302323 | |
| Dispersion correction | -0.025141389 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.92328 | -7.13838 | -0.21510 |
| y | -31.74175 | 31.16571 | -0.57604 |
| z | 5.12061 | -5.28974 | -0.16912 |
| μ [Debye] | 1.62096 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93844564 | Eh |
| Final Single Point Energy | -2149.96358702 | |
| CPCM Dielectric | -0.0333632 | Eh |
| Nuclear Repulsion | 2907.93904755 | Eh |
| Dispersion correction | -0.025141389 | Eh |
Report data
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