GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF56_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456571 |
| 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 | 1.722558 |
| F2 | C18 | 1.335544 |
| F3 | C18 | 1.339164 |
| F4 | C18 | 1.331922 |
| O5 | C15 | 1.346295 |
| O5 | C17 | 1.422766 |
| O6 | C15 | 1.205586 |
| O7 | C23 | 1.365034 |
| O7 | C26 | 1.373046 |
| N8 | C20 | 1.150730 |
| C9 | C13 | 1.509354 |
| C9 | C12 | 1.507942 |
| C9 | C10 | 1.485621 |
| C9 | C11 | 1.521587 |
| C10 | H32 | 1.086669 |
| C10 | C14 | 1.476859 |
| C10 | C11 | 1.525786 |
| C11 | H33 | 1.082840 |
| C11 | C15 | 1.468364 |
| C12 | H35 | 1.090626 |
| C12 | H34 | 1.091159 |
| C12 | H36 | 1.086674 |
| C13 | H37 | 1.090350 |
| C13 | H39 | 1.091212 |
| C13 | H38 | 1.090994 |
| C14 | C16 | 1.324853 |
| C14 | H40 | 1.083630 |
| C16 | C18 | 1.494359 |
| C17 | H41 | 1.092408 |
| C17 | C20 | 1.466134 |
| C17 | C19 | 1.511704 |
| C19 | C22 | 1.389829 |
| C19 | C21 | 1.389316 |
| C21 | H42 | 1.082012 |
| C21 | C23 | 1.389675 |
| C22 | H43 | 1.082597 |
| C22 | C24 | 1.385532 |
| C23 | C25 | 1.388730 |
| C24 | C25 | 1.384533 |
| C24 | H44 | 1.081746 |
| C25 | H45 | 1.082591 |
| C26 | C28 | 1.387438 |
| C26 | C27 | 1.389135 |
| C27 | C29 | 1.387689 |
| C27 | H46 | 1.082631 |
| C28 | H47 | 1.082122 |
| C28 | C30 | 1.387389 |
| C29 | H48 | 1.081944 |
| C29 | C31 | 1.388754 |
| C30 | H49 | 1.082090 |
| C30 | C31 | 1.387903 |
| C31 | H50 | 1.081687 |
Solvation input
| CPCM Dielectric | -0.04041666Eh |
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 | -1928.16908321 | Eh |
| Nuclear Repulsion | 3458.95415888 | Eh |
| Electronic Energy | -5387.12324208 | Eh |
| One Electron Energy | -9527.77564925 | Eh |
| Two Electron Energy | 4140.65240716 | Eh |
| Potential Energy | -3849.79619260 | Eh |
| Kinetic Energy | 1921.62710939 | Eh |
| Virial Ratio | 2.00340439 | |
| Dispersion correction | -0.031012745 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.17764 | -9.50417 | 0.67347 |
| y | 14.50041 | -12.01908 | 2.48133 |
| z | -16.44628 | 17.95266 | 1.50638 |
| μ [Debye] | 7.57427 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.16908321 | Eh |
| Final Single Point Energy | -1928.20009596 | |
| CPCM Dielectric | -0.04041666 | Eh |
| Nuclear Repulsion | 3458.95415888 | Eh |
| Dispersion correction | -0.031012745 | Eh |
Report data
This HTML file
