GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF230_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456376 |
| 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 | 1.722845 |
| F2 | C18 | 1.330957 |
| F3 | C18 | 1.336651 |
| F4 | C18 | 1.337120 |
| O5 | C17 | 1.422528 |
| O5 | C15 | 1.345046 |
| O6 | C15 | 1.203700 |
| O7 | C23 | 1.359787 |
| O7 | C26 | 1.374553 |
| N8 | C20 | 1.148642 |
| C9 | C12 | 1.507718 |
| C9 | C10 | 1.486050 |
| C9 | C13 | 1.509846 |
| C9 | C11 | 1.522413 |
| C10 | H32 | 1.087018 |
| C10 | C14 | 1.476568 |
| C10 | C11 | 1.524252 |
| C11 | H33 | 1.083225 |
| C11 | C15 | 1.470418 |
| C12 | H35 | 1.091328 |
| C12 | H36 | 1.087253 |
| C12 | H34 | 1.091839 |
| C13 | H39 | 1.090814 |
| C13 | H38 | 1.091694 |
| C13 | H37 | 1.091373 |
| C14 | C16 | 1.324484 |
| C14 | H40 | 1.083816 |
| C16 | C18 | 1.493793 |
| C17 | C19 | 1.511726 |
| C17 | H41 | 1.092641 |
| C17 | C20 | 1.466939 |
| C19 | C21 | 1.384374 |
| C19 | C22 | 1.392738 |
| C21 | H42 | 1.083432 |
| C21 | C23 | 1.392848 |
| C22 | C24 | 1.382501 |
| C22 | H43 | 1.082906 |
| C23 | C25 | 1.387477 |
| C24 | H44 | 1.082051 |
| C24 | C25 | 1.388418 |
| C25 | H45 | 1.081922 |
| C26 | C27 | 1.386063 |
| C26 | C28 | 1.387330 |
| C27 | H46 | 1.082011 |
| C27 | C29 | 1.388429 |
| C28 | H47 | 1.083047 |
| C28 | C30 | 1.387356 |
| C29 | H48 | 1.082394 |
| C29 | C31 | 1.387728 |
| C30 | C31 | 1.389039 |
| C30 | H49 | 1.082252 |
| C31 | H50 | 1.082125 |
Solvation input
| CPCM Dielectric | -0.03396767Eh |
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 | -1928.18184672 | Eh |
| Nuclear Repulsion | 3408.78042420 | Eh |
| Electronic Energy | -5336.96227093 | Eh |
| One Electron Energy | -9426.88243815 | Eh |
| Two Electron Energy | 4089.92016723 | Eh |
| Potential Energy | -3849.83415141 | Eh |
| Kinetic Energy | 1921.65230469 | Eh |
| Virial Ratio | 2.00339788 | |
| Dispersion correction | -0.030571444 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.86525 | -12.08603 | -0.22078 |
| y | 11.34856 | -10.04902 | 1.29954 |
| z | 5.85809 | -2.80846 | 3.04963 |
| μ [Debye] | 8.44466 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18184672 | Eh |
| Final Single Point Energy | -1928.21241817 | |
| CPCM Dielectric | -0.03396767 | Eh |
| Nuclear Repulsion | 3408.7804242 | Eh |
| Dispersion correction | -0.030571444 | Eh |
Report data
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