GENERAL INFO
| Title: | Cyfluthrin_beta_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455572 |
| 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 | 1.721405 |
| Cl2 | C15 | 1.722838 |
| F3 | C23 | 1.335977 |
| O4 | C16 | 1.422871 |
| O4 | C14 | 1.342961 |
| O5 | C14 | 1.203160 |
| O6 | C21 | 1.356162 |
| O6 | C24 | 1.371825 |
| N7 | C18 | 1.148235 |
| C8 | C9 | 1.503875 |
| C8 | C12 | 1.508700 |
| C8 | C10 | 1.517611 |
| C8 | C11 | 1.509091 |
| C9 | C13 | 1.468492 |
| C9 | C10 | 1.511291 |
| C9 | H30 | 1.084093 |
| C10 | H31 | 1.084566 |
| C10 | C14 | 1.473664 |
| C11 | H33 | 1.088372 |
| C11 | H34 | 1.092059 |
| C11 | H32 | 1.091615 |
| C12 | H35 | 1.091407 |
| C12 | H36 | 1.089410 |
| C12 | H37 | 1.091759 |
| C13 | H38 | 1.083703 |
| C13 | C15 | 1.327003 |
| C16 | H39 | 1.094844 |
| C16 | C18 | 1.464278 |
| C16 | C17 | 1.509834 |
| C17 | C20 | 1.389319 |
| C17 | C19 | 1.386812 |
| C19 | H40 | 1.083273 |
| C19 | C21 | 1.386908 |
| C20 | H41 | 1.082616 |
| C20 | C22 | 1.385333 |
| C21 | C23 | 1.389066 |
| C22 | H42 | 1.082158 |
| C22 | C23 | 1.378807 |
| C24 | C26 | 1.389069 |
| C24 | C25 | 1.386845 |
| C25 | H43 | 1.082631 |
| C25 | C27 | 1.387175 |
| C26 | H44 | 1.082928 |
| C26 | C28 | 1.387752 |
| C27 | C29 | 1.387763 |
| C27 | H45 | 1.082219 |
| C28 | C29 | 1.388184 |
| C28 | H46 | 1.082270 |
| C29 | H47 | 1.081976 |
Solvation input
| CPCM Dielectric | -0.03256953Eh |
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 | -2149.93902657 | Eh |
| Nuclear Repulsion | 2909.63164588 | Eh |
| Electronic Energy | -5059.57067245 | Eh |
| One Electron Energy | -8732.17655535 | Eh |
| Two Electron Energy | 3672.60588290 | Eh |
| Potential Energy | -4293.40656417 | Eh |
| Kinetic Energy | 2143.46753761 | Eh |
| Virial Ratio | 2.00301917 | |
| Dispersion correction | -0.024531958 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.99029 | -13.72120 | -0.73091 |
| y | -9.29223 | 9.47852 | 0.18629 |
| z | 7.09019 | -6.15078 | 0.93941 |
| μ [Debye] | 3.06223 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93902657 | Eh |
| Final Single Point Energy | -2149.96355852 | |
| CPCM Dielectric | -0.03256953 | Eh |
| Nuclear Repulsion | 2909.63164588 | Eh |
| Dispersion correction | -0.024531958 | Eh |
Report data
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