GENERAL INFO
| Title: | Cyfluthrin_beta_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455590 |
| 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 | 1.721171 |
| Cl2 | C15 | 1.719397 |
| F3 | C23 | 1.335084 |
| O4 | C14 | 1.345298 |
| O4 | C16 | 1.423925 |
| O5 | C14 | 1.204553 |
| O6 | C21 | 1.359080 |
| O6 | C24 | 1.372632 |
| N7 | C18 | 1.148810 |
| C8 | C11 | 1.508196 |
| C8 | C10 | 1.521845 |
| C8 | C12 | 1.509314 |
| C8 | C9 | 1.486752 |
| C9 | C13 | 1.478616 |
| C9 | H30 | 1.087663 |
| C9 | C10 | 1.517860 |
| C10 | H31 | 1.083856 |
| C10 | C14 | 1.469016 |
| C11 | H34 | 1.087683 |
| C11 | H33 | 1.091613 |
| C11 | H32 | 1.091315 |
| C12 | H36 | 1.091195 |
| C12 | H37 | 1.090693 |
| C12 | H35 | 1.091780 |
| C13 | H38 | 1.084061 |
| C13 | C15 | 1.325599 |
| C16 | H39 | 1.092542 |
| C16 | C18 | 1.466646 |
| C16 | C17 | 1.509762 |
| C17 | C19 | 1.387667 |
| C17 | C20 | 1.391038 |
| C19 | C21 | 1.386451 |
| C19 | H40 | 1.082851 |
| C20 | H41 | 1.082646 |
| C20 | C22 | 1.384904 |
| C21 | C23 | 1.386866 |
| C22 | H42 | 1.082172 |
| C22 | C23 | 1.379739 |
| C24 | C26 | 1.389255 |
| C24 | C25 | 1.386558 |
| C25 | H43 | 1.082881 |
| C25 | C27 | 1.387262 |
| C26 | H44 | 1.082804 |
| C26 | C28 | 1.387284 |
| C27 | H45 | 1.082312 |
| C27 | C29 | 1.388227 |
| C28 | H46 | 1.082494 |
| C28 | C29 | 1.388095 |
| C29 | H47 | 1.081887 |
Solvation input
| CPCM Dielectric | -0.03346812Eh |
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 | -2149.93353006 | Eh |
| Nuclear Repulsion | 3152.59527878 | Eh |
| Electronic Energy | -5302.52880884 | Eh |
| One Electron Energy | -9219.27697669 | Eh |
| Two Electron Energy | 3916.74816785 | Eh |
| Potential Energy | -4293.41638176 | Eh |
| Kinetic Energy | 2143.48285170 | Eh |
| Virial Ratio | 2.00300944 | |
| Dispersion correction | -0.029328143 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.79613 | 15.76682 | -1.02931 |
| y | 14.60117 | -12.75042 | 1.85075 |
| z | 22.77996 | -24.41032 | -1.63036 |
| μ [Debye] | 6.79322 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93353006 | Eh |
| Final Single Point Energy | -2149.9628582 | |
| CPCM Dielectric | -0.03346812 | Eh |
| Nuclear Repulsion | 3152.59527878 | Eh |
| Dispersion correction | -0.029328143 | Eh |
Report data
This HTML file
