GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF135_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456511 |
| 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 | 1.730738 |
| F2 | C18 | 1.337969 |
| F3 | C18 | 1.332118 |
| F4 | C18 | 1.337857 |
| O5 | C15 | 1.347622 |
| O5 | C17 | 1.420806 |
| O6 | C15 | 1.204222 |
| O7 | C23 | 1.366539 |
| O7 | C26 | 1.374332 |
| N8 | C20 | 1.150010 |
| C9 | C12 | 1.508448 |
| C9 | C13 | 1.508278 |
| C9 | C10 | 1.505788 |
| C9 | C11 | 1.516739 |
| C10 | C14 | 1.463661 |
| C10 | C11 | 1.519279 |
| C10 | H32 | 1.083221 |
| C11 | C15 | 1.471251 |
| C11 | H33 | 1.083758 |
| C12 | H35 | 1.085628 |
| C12 | H34 | 1.090854 |
| C12 | H36 | 1.089924 |
| C13 | H37 | 1.090910 |
| C13 | H39 | 1.089539 |
| C13 | H38 | 1.090876 |
| C14 | H40 | 1.080928 |
| C14 | C16 | 1.328933 |
| C16 | C18 | 1.495134 |
| C17 | H41 | 1.094645 |
| C17 | C20 | 1.463078 |
| C17 | C19 | 1.512372 |
| C19 | C21 | 1.388551 |
| C19 | C22 | 1.386221 |
| C21 | C23 | 1.386062 |
| C21 | H42 | 1.083624 |
| C22 | H43 | 1.082309 |
| C22 | C24 | 1.387665 |
| C23 | C25 | 1.390501 |
| C24 | H44 | 1.081398 |
| C24 | C25 | 1.385954 |
| C25 | H45 | 1.082073 |
| C26 | C28 | 1.388914 |
| C26 | C27 | 1.386669 |
| C27 | C29 | 1.387960 |
| C27 | H46 | 1.082640 |
| C28 | H47 | 1.082776 |
| C28 | C30 | 1.387017 |
| C29 | H48 | 1.082124 |
| C29 | C31 | 1.387742 |
| C30 | H49 | 1.081882 |
| C30 | C31 | 1.389059 |
| C31 | H50 | 1.081540 |
Solvation input
| CPCM Dielectric | -0.03689656Eh |
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 | -1928.17237675 | Eh |
| Nuclear Repulsion | 3120.08318264 | Eh |
| Electronic Energy | -5048.25555939 | Eh |
| One Electron Energy | -8847.07724536 | Eh |
| Two Electron Energy | 3798.82168597 | Eh |
| Potential Energy | -3849.77649537 | Eh |
| Kinetic Energy | 1921.60411862 | Eh |
| Virial Ratio | 2.00341811 | |
| Dispersion correction | -0.026078801 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.86106 | -15.46923 | -0.60817 |
| y | -53.53648 | 51.64296 | -1.89352 |
| z | 11.89951 | -10.85394 | 1.04557 |
| μ [Debye] | 5.71114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17237675 | Eh |
| Final Single Point Energy | -1928.19845555 | |
| CPCM Dielectric | -0.03689656 | Eh |
| Nuclear Repulsion | 3120.08318264 | Eh |
| Dispersion correction | -0.026078801 | Eh |
Report data
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