GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456455 |
| 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 | 1.729839 |
| F2 | C18 | 1.336881 |
| F3 | C18 | 1.333085 |
| F4 | C18 | 1.339283 |
| O5 | C15 | 1.342311 |
| O5 | C17 | 1.427023 |
| O6 | C15 | 1.203662 |
| O7 | C26 | 1.369718 |
| O7 | C23 | 1.363484 |
| N8 | C20 | 1.148362 |
| C9 | C11 | 1.514722 |
| C9 | C12 | 1.508649 |
| C9 | C10 | 1.503903 |
| C9 | C13 | 1.509252 |
| C10 | C11 | 1.522114 |
| C10 | H32 | 1.083623 |
| C10 | C14 | 1.462845 |
| C11 | C15 | 1.474466 |
| C11 | H33 | 1.083949 |
| C12 | H34 | 1.091384 |
| C12 | H36 | 1.087209 |
| C12 | H35 | 1.091234 |
| C13 | H39 | 1.091402 |
| C13 | H38 | 1.090614 |
| C13 | H37 | 1.091751 |
| C14 | C16 | 1.328300 |
| C14 | H40 | 1.080882 |
| C16 | C18 | 1.494972 |
| C17 | C20 | 1.463409 |
| C17 | H41 | 1.094801 |
| C17 | C19 | 1.510203 |
| C19 | C22 | 1.390765 |
| C19 | C21 | 1.386231 |
| C21 | H42 | 1.083103 |
| C21 | C23 | 1.389175 |
| C22 | H43 | 1.083349 |
| C22 | C24 | 1.385501 |
| C23 | C25 | 1.387313 |
| C24 | H44 | 1.082057 |
| C24 | C25 | 1.387198 |
| C25 | H45 | 1.082803 |
| C26 | C27 | 1.388128 |
| C26 | C28 | 1.390513 |
| C27 | H46 | 1.083239 |
| C27 | C29 | 1.387640 |
| C28 | C30 | 1.387593 |
| C28 | H47 | 1.082880 |
| C29 | H48 | 1.082679 |
| C29 | C31 | 1.388455 |
| C30 | C31 | 1.388655 |
| C30 | H49 | 1.082840 |
| C31 | H50 | 1.082184 |
Solvation input
| CPCM Dielectric | -0.03103276Eh |
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 | -1928.18671731 | Eh |
| Nuclear Repulsion | 3222.21776534 | Eh |
| Electronic Energy | -5150.40448265 | Eh |
| One Electron Energy | -9051.15283783 | Eh |
| Two Electron Energy | 3900.74835517 | Eh |
| Potential Energy | -3849.79608936 | Eh |
| Kinetic Energy | 1921.60937205 | Eh |
| Virial Ratio | 2.00342283 | |
| Dispersion correction | -0.026856671 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.68791 | -32.36034 | 0.32757 |
| y | -13.83119 | 13.85911 | 0.02792 |
| z | -15.06904 | 13.14266 | -1.92638 |
| μ [Debye] | 4.96726 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18671731 | Eh |
| Final Single Point Energy | -1928.21357398 | |
| CPCM Dielectric | -0.03103276 | Eh |
| Nuclear Repulsion | 3222.21776534 | Eh |
| Dispersion correction | -0.026856671 | Eh |
Report data
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