GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456361 |
| 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 | 1.724977 |
| F2 | C18 | 1.331551 |
| F3 | C18 | 1.335634 |
| F4 | C18 | 1.339214 |
| O5 | C15 | 1.345601 |
| O5 | C17 | 1.421050 |
| O6 | C15 | 1.203634 |
| O7 | C23 | 1.362265 |
| O7 | C26 | 1.367734 |
| N8 | C20 | 1.148530 |
| C9 | C12 | 1.507685 |
| C9 | C10 | 1.485775 |
| C9 | C13 | 1.510693 |
| C9 | C11 | 1.522485 |
| C10 | H32 | 1.086759 |
| C10 | C14 | 1.476788 |
| C10 | C11 | 1.526204 |
| C11 | C15 | 1.469603 |
| C11 | H33 | 1.083173 |
| C12 | H36 | 1.091161 |
| C12 | H34 | 1.086401 |
| C12 | H35 | 1.091709 |
| C13 | H38 | 1.090672 |
| C13 | H37 | 1.091525 |
| C13 | H39 | 1.091240 |
| C14 | C16 | 1.325449 |
| C14 | H40 | 1.083701 |
| C16 | C18 | 1.495196 |
| C17 | H41 | 1.093045 |
| C17 | C20 | 1.467642 |
| C17 | C19 | 1.513884 |
| C19 | C21 | 1.388941 |
| C19 | C22 | 1.388077 |
| C21 | C23 | 1.387642 |
| C21 | H42 | 1.083780 |
| C22 | H43 | 1.082128 |
| C22 | C24 | 1.387173 |
| C23 | C25 | 1.389917 |
| C24 | H44 | 1.082008 |
| C24 | C25 | 1.385758 |
| C25 | H45 | 1.082210 |
| C26 | C27 | 1.388654 |
| C26 | C28 | 1.389677 |
| C27 | C29 | 1.386981 |
| C27 | H46 | 1.082890 |
| C28 | H47 | 1.080776 |
| C28 | C30 | 1.387705 |
| C29 | C31 | 1.388209 |
| C29 | H48 | 1.082360 |
| C30 | H49 | 1.082480 |
| C30 | C31 | 1.387901 |
| C31 | H50 | 1.081988 |
Solvation input
| CPCM Dielectric | -0.03234143Eh |
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 | -1928.18248702 | Eh |
| Nuclear Repulsion | 3413.77091395 | Eh |
| Electronic Energy | -5341.95340097 | Eh |
| One Electron Energy | -9436.15301531 | Eh |
| Two Electron Energy | 4094.19961433 | Eh |
| Potential Energy | -3849.81174277 | Eh |
| Kinetic Energy | 1921.62925575 | Eh |
| Virial Ratio | 2.00341025 | |
| Dispersion correction | -0.030681376 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.25940 | -7.59629 | -1.33689 |
| y | 12.06438 | -11.39778 | 0.66659 |
| z | 9.88525 | -8.18146 | 1.70380 |
| μ [Debye] | 5.75961 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18248702 | Eh |
| Final Single Point Energy | -1928.2131684 | |
| CPCM Dielectric | -0.03234143 | Eh |
| Nuclear Repulsion | 3413.77091395 | Eh |
| Dispersion correction | -0.030681376 | Eh |
Report data
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