GENERAL INFO
| Title: | Cyfluthrin_beta_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455545 |
| 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 | 1.720978 |
| Cl2 | C15 | 1.721557 |
| F3 | C23 | 1.336005 |
| O4 | C16 | 1.415686 |
| O4 | C14 | 1.342765 |
| O5 | C14 | 1.203922 |
| O6 | C24 | 1.373918 |
| O6 | C21 | 1.358452 |
| N7 | C18 | 1.148287 |
| C8 | C11 | 1.509707 |
| C8 | C9 | 1.499032 |
| C8 | C12 | 1.510323 |
| C8 | C10 | 1.517469 |
| C9 | H30 | 1.083308 |
| C9 | C10 | 1.521759 |
| C9 | C13 | 1.468240 |
| C10 | H31 | 1.084214 |
| C10 | C14 | 1.473738 |
| C11 | H34 | 1.087364 |
| C11 | H32 | 1.091650 |
| C11 | H33 | 1.091470 |
| C12 | H35 | 1.091323 |
| C12 | H37 | 1.091639 |
| C12 | H36 | 1.089255 |
| C13 | C15 | 1.327104 |
| C13 | H38 | 1.083410 |
| C16 | C17 | 1.514413 |
| C16 | C18 | 1.465178 |
| C16 | H39 | 1.095764 |
| C17 | C19 | 1.385823 |
| C17 | C20 | 1.387870 |
| C19 | H40 | 1.083342 |
| C19 | C21 | 1.385470 |
| C20 | H41 | 1.082655 |
| C20 | C22 | 1.386084 |
| C21 | C23 | 1.387469 |
| C22 | H42 | 1.082273 |
| C22 | C23 | 1.379642 |
| C24 | C26 | 1.386988 |
| C24 | C25 | 1.389943 |
| C25 | H43 | 1.082675 |
| C25 | C27 | 1.387899 |
| C26 | H44 | 1.083179 |
| C26 | C28 | 1.387093 |
| C27 | C29 | 1.387470 |
| C27 | H45 | 1.082417 |
| C28 | H46 | 1.082254 |
| C28 | C29 | 1.388120 |
| C29 | H47 | 1.081551 |
Solvation input
| CPCM Dielectric | -0.03318221Eh |
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 | -2149.93503551 | Eh |
| Nuclear Repulsion | 3164.16474334 | Eh |
| Electronic Energy | -5314.09977885 | Eh |
| One Electron Energy | -9241.44264978 | Eh |
| Two Electron Energy | 3927.34287093 | Eh |
| Potential Energy | -4293.39901404 | Eh |
| Kinetic Energy | 2143.46397853 | Eh |
| Virial Ratio | 2.00301897 | |
| Dispersion correction | -0.031139658 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.83880 | 4.63565 | -1.20315 |
| y | 22.59641 | -21.23055 | 1.36587 |
| z | -14.92342 | 13.34711 | -1.57631 |
| μ [Debye] | 6.12035 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93503551 | Eh |
| Final Single Point Energy | -2149.96617517 | |
| CPCM Dielectric | -0.03318221 | Eh |
| Nuclear Repulsion | 3164.16474334 | Eh |
| Dispersion correction | -0.031139658 | Eh |
Report data
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