GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456384 |
| 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 | 1.724679 |
| F2 | C18 | 1.331522 |
| F3 | C18 | 1.338666 |
| F4 | C18 | 1.336777 |
| O5 | C15 | 1.346015 |
| O5 | C17 | 1.419296 |
| O6 | C15 | 1.203492 |
| O7 | C23 | 1.358117 |
| O7 | C26 | 1.373509 |
| N8 | C20 | 1.148598 |
| C9 | C10 | 1.487939 |
| C9 | C12 | 1.507825 |
| C9 | C13 | 1.510835 |
| C9 | C11 | 1.518027 |
| C10 | H32 | 1.085907 |
| C10 | C14 | 1.474006 |
| C10 | C11 | 1.530127 |
| C11 | C15 | 1.468388 |
| C11 | H33 | 1.083188 |
| C12 | H34 | 1.091355 |
| C12 | H35 | 1.090989 |
| C12 | H36 | 1.086059 |
| C13 | H39 | 1.090571 |
| C13 | H37 | 1.090860 |
| C13 | H38 | 1.091413 |
| C14 | H40 | 1.083057 |
| C14 | C16 | 1.326308 |
| C16 | C18 | 1.495198 |
| C17 | C19 | 1.515109 |
| C17 | H41 | 1.093383 |
| C17 | C20 | 1.467560 |
| C19 | C22 | 1.388134 |
| C19 | C21 | 1.387640 |
| C21 | C23 | 1.389275 |
| C21 | H42 | 1.083547 |
| C22 | H43 | 1.081829 |
| C22 | C24 | 1.385941 |
| C23 | C25 | 1.390004 |
| C24 | H44 | 1.081968 |
| C24 | C25 | 1.386192 |
| C25 | H45 | 1.081916 |
| C26 | C27 | 1.385622 |
| C26 | C28 | 1.387628 |
| C27 | C29 | 1.388766 |
| C27 | H46 | 1.082633 |
| C28 | H47 | 1.083234 |
| C28 | C30 | 1.386946 |
| C29 | C31 | 1.387827 |
| C29 | H48 | 1.082402 |
| C30 | C31 | 1.389149 |
| C30 | H49 | 1.082277 |
| C31 | H50 | 1.082100 |
Solvation input
| CPCM Dielectric | -0.03255089Eh |
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 | -1928.18377347 | Eh |
| Nuclear Repulsion | 3387.16972582 | Eh |
| Electronic Energy | -5315.35349929 | Eh |
| One Electron Energy | -9383.07412046 | Eh |
| Two Electron Energy | 4067.72062117 | Eh |
| Potential Energy | -3849.82602196 | Eh |
| Kinetic Energy | 1921.64224850 | Eh |
| Virial Ratio | 2.00340413 | |
| Dispersion correction | -0.029901177 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.97095 | -11.11866 | -1.14771 |
| y | 10.87714 | -10.53952 | 0.33762 |
| z | 8.60253 | -6.90829 | 1.69424 |
| μ [Debye] | 5.27181 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18377347 | Eh |
| Final Single Point Energy | -1928.21367464 | |
| CPCM Dielectric | -0.03255089 | Eh |
| Nuclear Repulsion | 3387.16972582 | Eh |
| Dispersion correction | -0.029901177 | Eh |
Report data
This HTML file
