GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF209_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456366 |
| 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 | 1.728253 |
| F2 | C18 | 1.331597 |
| F3 | C18 | 1.336521 |
| F4 | C18 | 1.338532 |
| O5 | C17 | 1.425726 |
| O5 | C15 | 1.337701 |
| O6 | C15 | 1.204779 |
| O7 | C26 | 1.370054 |
| O7 | C23 | 1.363172 |
| N8 | C20 | 1.148231 |
| C9 | C13 | 1.510640 |
| C9 | C11 | 1.513331 |
| C9 | C10 | 1.499956 |
| C9 | C12 | 1.508488 |
| C10 | H32 | 1.084462 |
| C10 | C14 | 1.468340 |
| C10 | C11 | 1.530108 |
| C11 | H33 | 1.083768 |
| C11 | C15 | 1.473851 |
| C12 | H34 | 1.091773 |
| C12 | H35 | 1.091506 |
| C12 | H36 | 1.086731 |
| C13 | H39 | 1.091798 |
| C13 | H37 | 1.091606 |
| C13 | H38 | 1.090744 |
| C14 | H40 | 1.081788 |
| C14 | C16 | 1.328695 |
| C16 | C18 | 1.497017 |
| C17 | C19 | 1.510221 |
| C17 | H41 | 1.094330 |
| C17 | C20 | 1.463192 |
| C19 | C21 | 1.386034 |
| C19 | C22 | 1.389780 |
| C21 | H42 | 1.083116 |
| C21 | C23 | 1.389993 |
| C22 | C24 | 1.384957 |
| C22 | H43 | 1.082044 |
| C23 | C25 | 1.387697 |
| C24 | C25 | 1.387207 |
| C24 | H44 | 1.082086 |
| C25 | H45 | 1.082734 |
| C26 | C28 | 1.387852 |
| C26 | C27 | 1.390222 |
| C27 | C29 | 1.387540 |
| C27 | H46 | 1.083438 |
| C28 | C30 | 1.387808 |
| C28 | H47 | 1.082970 |
| C29 | C31 | 1.389011 |
| C29 | H48 | 1.082504 |
| C30 | H49 | 1.082769 |
| C30 | C31 | 1.387853 |
| C31 | H50 | 1.082173 |
Solvation input
| CPCM Dielectric | -0.03248861Eh |
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 | -1928.18395542 | Eh |
| Nuclear Repulsion | 3269.62125162 | Eh |
| Electronic Energy | -5197.80520704 | Eh |
| One Electron Energy | -9146.07868614 | Eh |
| Two Electron Energy | 3948.27347910 | Eh |
| Potential Energy | -3849.78513518 | Eh |
| Kinetic Energy | 1921.60117976 | Eh |
| Virial Ratio | 2.00342567 | |
| Dispersion correction | -0.028435207 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.35501 | -8.49380 | -1.13879 |
| y | 4.07729 | -2.94651 | 1.13077 |
| z | 40.71836 | -38.84279 | 1.87557 |
| μ [Debye] | 6.27430 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18395542 | Eh |
| Final Single Point Energy | -1928.21239063 | |
| CPCM Dielectric | -0.03248861 | Eh |
| Nuclear Repulsion | 3269.62125162 | Eh |
| Dispersion correction | -0.028435207 | Eh |
Report data
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