GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF22_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456532 |
| 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 | 1.723470 |
| F2 | C18 | 1.341339 |
| F3 | C18 | 1.331217 |
| F4 | C18 | 1.334872 |
| O5 | C15 | 1.348048 |
| O5 | C17 | 1.419522 |
| O6 | C15 | 1.205710 |
| O7 | C23 | 1.366269 |
| O7 | C26 | 1.370971 |
| N8 | C20 | 1.150170 |
| C9 | C12 | 1.507258 |
| C9 | C10 | 1.484585 |
| C9 | C13 | 1.510060 |
| C9 | C11 | 1.523640 |
| C10 | H32 | 1.086309 |
| C10 | C14 | 1.475341 |
| C10 | C11 | 1.527599 |
| C11 | C15 | 1.467582 |
| C11 | H33 | 1.082822 |
| C12 | H35 | 1.090671 |
| C12 | H36 | 1.086538 |
| C12 | H34 | 1.091217 |
| C13 | H37 | 1.090229 |
| C13 | H39 | 1.091167 |
| C13 | H38 | 1.090785 |
| C14 | C16 | 1.325033 |
| C14 | H40 | 1.083359 |
| C16 | C18 | 1.493883 |
| C17 | H41 | 1.093404 |
| C17 | C20 | 1.466924 |
| C17 | C19 | 1.514899 |
| C19 | C21 | 1.389053 |
| C19 | C22 | 1.387981 |
| C21 | C23 | 1.386935 |
| C21 | H42 | 1.083025 |
| C22 | H43 | 1.082096 |
| C22 | C24 | 1.387936 |
| C23 | C25 | 1.389317 |
| C24 | H44 | 1.081655 |
| C24 | C25 | 1.385715 |
| C25 | H45 | 1.081922 |
| C26 | C27 | 1.389296 |
| C26 | C28 | 1.389572 |
| C27 | C29 | 1.386687 |
| C27 | H46 | 1.082675 |
| C28 | H47 | 1.080218 |
| C28 | C30 | 1.388339 |
| C29 | C31 | 1.388488 |
| C29 | H48 | 1.082039 |
| C30 | H49 | 1.082151 |
| C30 | C31 | 1.387744 |
| C31 | H50 | 1.081671 |
Solvation input
| CPCM Dielectric | -0.03888616Eh |
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 | -1928.16953795 | Eh |
| Nuclear Repulsion | 3429.24681527 | Eh |
| Electronic Energy | -5357.41635323 | Eh |
| One Electron Energy | -9467.39562046 | Eh |
| Two Electron Energy | 4109.97926724 | Eh |
| Potential Energy | -3849.78952262 | Eh |
| Kinetic Energy | 1921.61998466 | Eh |
| Virial Ratio | 2.00340835 | |
| Dispersion correction | -0.030889339 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.63248 | -6.80472 | -1.17225 |
| y | 12.26533 | -11.59487 | 0.67046 |
| z | 11.70560 | -9.70044 | 2.00516 |
| μ [Debye] | 6.14481 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.16953795 | Eh |
| Final Single Point Energy | -1928.20042729 | |
| CPCM Dielectric | -0.03888616 | Eh |
| Nuclear Repulsion | 3429.24681527 | Eh |
| Dispersion correction | -0.030889339 | Eh |
Report data
This HTML file
