GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF415_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456447 |
| 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 | 1.724890 |
| F2 | C18 | 1.337410 |
| F3 | C18 | 1.332254 |
| F4 | C18 | 1.336368 |
| O5 | C17 | 1.423363 |
| O5 | C15 | 1.347646 |
| O6 | C15 | 1.203465 |
| O7 | C26 | 1.373815 |
| O7 | C23 | 1.359041 |
| N8 | C20 | 1.148536 |
| C9 | C13 | 1.509924 |
| C9 | C10 | 1.486521 |
| C9 | C11 | 1.523264 |
| C9 | C12 | 1.508152 |
| C10 | C14 | 1.476519 |
| C10 | H32 | 1.087371 |
| C10 | C11 | 1.521313 |
| C11 | C15 | 1.470427 |
| C11 | H33 | 1.083184 |
| C12 | H34 | 1.091341 |
| C12 | H35 | 1.087059 |
| C12 | H36 | 1.091857 |
| C13 | H37 | 1.091092 |
| C13 | H38 | 1.091534 |
| C13 | H39 | 1.090655 |
| C14 | H40 | 1.083923 |
| C14 | C16 | 1.324708 |
| C16 | C18 | 1.495428 |
| C17 | C20 | 1.467470 |
| C17 | C19 | 1.505980 |
| C17 | H41 | 1.093673 |
| C19 | C22 | 1.386919 |
| C19 | C21 | 1.392434 |
| C21 | C23 | 1.388422 |
| C21 | H42 | 1.083953 |
| C22 | H43 | 1.082677 |
| C22 | C24 | 1.388189 |
| C23 | C25 | 1.392976 |
| C24 | C25 | 1.382331 |
| C24 | H44 | 1.082008 |
| C25 | H45 | 1.082916 |
| C26 | C27 | 1.385775 |
| C26 | C28 | 1.388363 |
| C27 | H46 | 1.082830 |
| C27 | C29 | 1.388579 |
| C28 | H47 | 1.083405 |
| C28 | C30 | 1.387248 |
| C29 | H48 | 1.082473 |
| C29 | C31 | 1.387595 |
| C30 | C31 | 1.389331 |
| C30 | H49 | 1.082468 |
| C31 | H50 | 1.082145 |
Solvation input
| CPCM Dielectric | -0.03406381Eh |
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 | -1928.18555133 | Eh |
| Nuclear Repulsion | 3186.13948294 | Eh |
| Electronic Energy | -5114.32503428 | Eh |
| One Electron Energy | -8980.71925864 | Eh |
| Two Electron Energy | 3866.39422436 | Eh |
| Potential Energy | -3849.80506734 | Eh |
| Kinetic Energy | 1921.61951600 | Eh |
| Virial Ratio | 2.00341693 | |
| Dispersion correction | -0.025662376 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.04478 | -22.01692 | 1.02786 |
| y | -3.91531 | 5.51583 | 1.60053 |
| z | 38.93788 | -35.78675 | 3.15113 |
| μ [Debye] | 9.35568 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18555133 | Eh |
| Final Single Point Energy | -1928.21121371 | |
| CPCM Dielectric | -0.03406381 | Eh |
| Nuclear Repulsion | 3186.13948294 | Eh |
| Dispersion correction | -0.025662376 | Eh |
Report data
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