GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF114_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456309 |
| 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 | 1.725468 |
| F2 | C18 | 1.336853 |
| F3 | C18 | 1.332662 |
| F4 | C18 | 1.338325 |
| O5 | C15 | 1.343653 |
| O5 | C17 | 1.423476 |
| O6 | C15 | 1.203924 |
| O7 | C23 | 1.360213 |
| O7 | C26 | 1.374077 |
| N8 | C20 | 1.148616 |
| C9 | C13 | 1.510624 |
| C9 | C12 | 1.508075 |
| C9 | C10 | 1.486623 |
| C9 | C11 | 1.520272 |
| C10 | H32 | 1.086672 |
| C10 | C14 | 1.477224 |
| C10 | C11 | 1.527151 |
| C11 | C15 | 1.468508 |
| C11 | H33 | 1.083178 |
| C12 | H35 | 1.091300 |
| C12 | H34 | 1.091561 |
| C12 | H36 | 1.086425 |
| C13 | H38 | 1.091314 |
| C13 | H39 | 1.091610 |
| C13 | H37 | 1.090800 |
| C14 | H40 | 1.083753 |
| C14 | C16 | 1.326214 |
| C16 | C18 | 1.495288 |
| C17 | C20 | 1.467444 |
| C17 | H41 | 1.092577 |
| C17 | C19 | 1.512563 |
| C19 | C22 | 1.388901 |
| C19 | C21 | 1.390070 |
| C21 | H42 | 1.081812 |
| C21 | C23 | 1.388687 |
| C22 | H43 | 1.082852 |
| C22 | C24 | 1.387129 |
| C23 | C25 | 1.390521 |
| C24 | C25 | 1.383672 |
| C24 | H44 | 1.082047 |
| C25 | H45 | 1.082794 |
| C26 | C28 | 1.385743 |
| C26 | C27 | 1.388308 |
| C27 | C29 | 1.387035 |
| C27 | H46 | 1.083180 |
| C28 | H47 | 1.082397 |
| C28 | C30 | 1.388670 |
| C29 | H48 | 1.082272 |
| C29 | C31 | 1.389193 |
| C30 | H49 | 1.082363 |
| C30 | C31 | 1.387494 |
| C31 | H50 | 1.082137 |
Solvation input
| CPCM Dielectric | -0.03356380Eh |
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 | -1928.18316457 | Eh |
| Nuclear Repulsion | 3437.48688286 | Eh |
| Electronic Energy | -5365.67004743 | Eh |
| One Electron Energy | -9484.43372464 | Eh |
| Two Electron Energy | 4118.76367721 | Eh |
| Potential Energy | -3849.80837480 | Eh |
| Kinetic Energy | 1921.62521023 | Eh |
| Virial Ratio | 2.00341271 | |
| Dispersion correction | -0.030444764 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.65825 | -7.15500 | 0.50325 |
| y | 14.32373 | -12.06607 | 2.25766 |
| z | -22.17703 | 23.14500 | 0.96797 |
| μ [Debye] | 6.37341 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18316457 | Eh |
| Final Single Point Energy | -1928.21360933 | |
| CPCM Dielectric | -0.0335638 | Eh |
| Nuclear Repulsion | 3437.48688286 | Eh |
| Dispersion correction | -0.030444764 | Eh |
Report data
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