GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF276_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456398 |
| 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 | 1.728593 |
| F2 | C18 | 1.337711 |
| F3 | C18 | 1.332126 |
| F4 | C18 | 1.336756 |
| O5 | C17 | 1.427020 |
| O5 | C15 | 1.343295 |
| O6 | C15 | 1.204157 |
| O7 | C23 | 1.361921 |
| O7 | C26 | 1.371944 |
| N8 | C20 | 1.148334 |
| C9 | C13 | 1.509415 |
| C9 | C12 | 1.508438 |
| C9 | C11 | 1.514018 |
| C9 | C10 | 1.503225 |
| C10 | C14 | 1.463501 |
| C10 | H32 | 1.083292 |
| C10 | C11 | 1.524690 |
| C11 | C15 | 1.472863 |
| C11 | H33 | 1.083240 |
| C12 | H35 | 1.086340 |
| C12 | H34 | 1.091395 |
| C12 | H36 | 1.091128 |
| C13 | H39 | 1.091513 |
| C13 | H37 | 1.091496 |
| C13 | H38 | 1.090465 |
| C14 | H40 | 1.081374 |
| C14 | C16 | 1.328854 |
| C16 | C18 | 1.495400 |
| C17 | C20 | 1.464010 |
| C17 | H41 | 1.093960 |
| C17 | C19 | 1.509395 |
| C19 | C22 | 1.391134 |
| C19 | C21 | 1.386712 |
| C21 | H42 | 1.083211 |
| C21 | C23 | 1.389533 |
| C22 | C24 | 1.384806 |
| C22 | H43 | 1.083304 |
| C23 | C25 | 1.388933 |
| C24 | C25 | 1.387795 |
| C24 | H44 | 1.082122 |
| C25 | H45 | 1.082442 |
| C26 | C28 | 1.389274 |
| C26 | C27 | 1.386127 |
| C27 | C29 | 1.388567 |
| C27 | H46 | 1.082814 |
| C28 | C30 | 1.386899 |
| C28 | H47 | 1.083195 |
| C29 | H48 | 1.082378 |
| C29 | C31 | 1.387471 |
| C30 | H49 | 1.082345 |
| C30 | C31 | 1.389226 |
| C31 | H50 | 1.082095 |
Solvation input
| CPCM Dielectric | -0.02979908Eh |
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 | -1928.18756395 | Eh |
| Nuclear Repulsion | 3055.20710437 | Eh |
| Electronic Energy | -4983.39466831 | Eh |
| One Electron Energy | -8717.40761431 | Eh |
| Two Electron Energy | 3734.01294600 | Eh |
| Potential Energy | -3849.80335312 | Eh |
| Kinetic Energy | 1921.61578917 | Eh |
| Virial Ratio | 2.00341992 | |
| Dispersion correction | -0.024144931 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.95106 | -31.20276 | 0.74830 |
| y | -47.31741 | 44.86259 | -2.45482 |
| z | -3.41307 | 1.94999 | -1.46308 |
| μ [Debye] | 7.50874 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18756395 | Eh |
| Final Single Point Energy | -1928.21170888 | |
| CPCM Dielectric | -0.02979908 | Eh |
| Nuclear Repulsion | 3055.20710437 | Eh |
| Dispersion correction | -0.024144931 | Eh |
Report data
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