GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF38_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456557 |
| 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 | 1.726900 |
| F2 | C18 | 1.337456 |
| F3 | C18 | 1.338107 |
| F4 | C18 | 1.331995 |
| O5 | C15 | 1.335950 |
| O5 | C17 | 1.424807 |
| O6 | C15 | 1.207277 |
| O7 | C23 | 1.364760 |
| O7 | C26 | 1.373444 |
| N8 | C20 | 1.150110 |
| C9 | C13 | 1.510732 |
| C9 | C12 | 1.508954 |
| C9 | C10 | 1.492809 |
| C9 | C11 | 1.518990 |
| C10 | C14 | 1.469950 |
| C10 | H32 | 1.084998 |
| C10 | C11 | 1.528754 |
| C11 | C15 | 1.471632 |
| C11 | H33 | 1.083084 |
| C12 | H35 | 1.086133 |
| C12 | H36 | 1.091052 |
| C12 | H34 | 1.090778 |
| C13 | H37 | 1.090251 |
| C13 | H39 | 1.091209 |
| C13 | H38 | 1.090946 |
| C14 | C16 | 1.326896 |
| C14 | H40 | 1.082322 |
| C16 | C18 | 1.493391 |
| C17 | C19 | 1.507080 |
| C17 | C20 | 1.464492 |
| C17 | H41 | 1.093252 |
| C19 | C21 | 1.391387 |
| C19 | C22 | 1.387165 |
| C21 | C23 | 1.387104 |
| C21 | H42 | 1.083212 |
| C22 | C24 | 1.388282 |
| C22 | H43 | 1.082063 |
| C23 | C25 | 1.391048 |
| C24 | H44 | 1.081514 |
| C24 | C25 | 1.384078 |
| C25 | H45 | 1.082460 |
| C26 | C28 | 1.387514 |
| C26 | C27 | 1.389297 |
| C27 | H46 | 1.082583 |
| C27 | C29 | 1.387874 |
| C28 | H47 | 1.082248 |
| C28 | C30 | 1.387345 |
| C29 | C31 | 1.388593 |
| C29 | H48 | 1.081993 |
| C30 | C31 | 1.388021 |
| C30 | H49 | 1.082050 |
| C31 | H50 | 1.081686 |
Solvation input
| CPCM Dielectric | -0.03773402Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.17025168 | Eh |
| Nuclear Repulsion | 3411.35044309 | Eh |
| Electronic Energy | -5339.52069477 | Eh |
| One Electron Energy | -9430.27806105 | Eh |
| Two Electron Energy | 4090.75736628 | Eh |
| Potential Energy | -3849.78010468 | Eh |
| Kinetic Energy | 1921.60985300 | Eh |
| Virial Ratio | 2.00341401 | |
| Dispersion correction | -0.030334686 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.08953 | -13.23105 | -0.14152 |
| y | 14.35443 | -12.83452 | 1.51991 |
| z | -16.94148 | 16.97800 | 0.03652 |
| μ [Debye] | 3.88113 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17025168 | Eh |
| Final Single Point Energy | -1928.20058636 | |
| CPCM Dielectric | -0.03773402 | Eh |
| Nuclear Repulsion | 3411.35044309 | Eh |
| Dispersion correction | -0.030334686 | Eh |
Report data
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