GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF80_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456483 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C23H19ClF3NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.725305 |
| F2 | C18 | 1.331581 |
| F3 | C18 | 1.336973 |
| F4 | C18 | 1.337566 |
| O5 | C17 | 1.418285 |
| O5 | C15 | 1.346628 |
| O6 | C15 | 1.203422 |
| O7 | C23 | 1.360999 |
| O7 | C26 | 1.367959 |
| N8 | C20 | 1.148293 |
| C9 | C11 | 1.519119 |
| C9 | C12 | 1.507309 |
| C9 | C10 | 1.487124 |
| C9 | C13 | 1.511007 |
| C10 | C11 | 1.529342 |
| C10 | H32 | 1.085978 |
| C10 | C14 | 1.476005 |
| C11 | C15 | 1.468380 |
| C11 | H33 | 1.083113 |
| C12 | H35 | 1.091711 |
| C12 | H36 | 1.091254 |
| C12 | H34 | 1.086425 |
| C13 | H39 | 1.091276 |
| C13 | H37 | 1.091498 |
| C13 | H38 | 1.090794 |
| C14 | H40 | 1.083324 |
| C14 | C16 | 1.326688 |
| C16 | C18 | 1.495040 |
| C17 | C19 | 1.515638 |
| C17 | C20 | 1.468058 |
| C17 | H41 | 1.093641 |
| C19 | C22 | 1.386463 |
| C19 | C21 | 1.391583 |
| C21 | H42 | 1.082433 |
| C21 | C23 | 1.387776 |
| C22 | H43 | 1.082074 |
| C22 | C24 | 1.388435 |
| C23 | C25 | 1.390540 |
| C24 | C25 | 1.382697 |
| C24 | H44 | 1.081972 |
| C25 | H45 | 1.082734 |
| C26 | C28 | 1.388340 |
| C26 | C27 | 1.389684 |
| C27 | C29 | 1.387584 |
| C27 | H46 | 1.082769 |
| C28 | C30 | 1.387550 |
| C28 | H47 | 1.082694 |
| C29 | H48 | 1.082414 |
| C29 | C31 | 1.388445 |
| C30 | H49 | 1.082379 |
| C30 | C31 | 1.387733 |
| C31 | H50 | 1.081994 |
Solvation input
| CPCM Dielectric | -0.03367506Eh |
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 | -1928.18269451 | Eh |
| Nuclear Repulsion | 3433.64181816 | Eh |
| Electronic Energy | -5361.82451267 | Eh |
| One Electron Energy | -9475.81254954 | Eh |
| Two Electron Energy | 4113.98803687 | Eh |
| Potential Energy | -3849.81321734 | Eh |
| Kinetic Energy | 1921.63052283 | Eh |
| Virial Ratio | 2.00340969 | |
| Dispersion correction | -0.030399595 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.92551 | -8.26079 | -1.33529 |
| y | 15.21087 | -14.70972 | 0.50115 |
| z | 23.21763 | -20.83834 | 2.37929 |
| μ [Debye] | 7.05099 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18269451 | Eh |
| Final Single Point Energy | -1928.21309411 | |
| CPCM Dielectric | -0.03367506 | Eh |
| Nuclear Repulsion | 3433.64181816 | Eh |
| Dispersion correction | -0.030399595 | Eh |
Report data
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