GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF330_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456415 |
| 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 | 1.729113 |
| F2 | C18 | 1.336361 |
| F3 | C18 | 1.332462 |
| F4 | C18 | 1.338764 |
| O5 | C15 | 1.342537 |
| O5 | C17 | 1.419493 |
| O6 | C15 | 1.204047 |
| O7 | C26 | 1.372518 |
| O7 | C23 | 1.361008 |
| N8 | C20 | 1.148540 |
| C9 | C13 | 1.508625 |
| C9 | C12 | 1.508806 |
| C9 | C11 | 1.513972 |
| C9 | C10 | 1.506859 |
| C10 | C11 | 1.519155 |
| C10 | C14 | 1.464357 |
| C10 | H32 | 1.083607 |
| C11 | H33 | 1.083993 |
| C11 | C15 | 1.473623 |
| C12 | H35 | 1.087111 |
| C12 | H36 | 1.091215 |
| C12 | H34 | 1.091311 |
| C13 | H39 | 1.091650 |
| C13 | H37 | 1.091572 |
| C13 | H38 | 1.090426 |
| C14 | H40 | 1.080579 |
| C14 | C16 | 1.328792 |
| C16 | C18 | 1.496472 |
| C17 | C19 | 1.507928 |
| C17 | H41 | 1.094019 |
| C17 | C20 | 1.469176 |
| C19 | C22 | 1.387172 |
| C19 | C21 | 1.389183 |
| C21 | C23 | 1.387010 |
| C21 | H42 | 1.083914 |
| C22 | C24 | 1.387984 |
| C22 | H43 | 1.082576 |
| C23 | C25 | 1.391823 |
| C24 | C25 | 1.385136 |
| C24 | H44 | 1.081924 |
| C25 | H45 | 1.082506 |
| C26 | C27 | 1.388843 |
| C26 | C28 | 1.385831 |
| C27 | H46 | 1.083279 |
| C27 | C29 | 1.386909 |
| C28 | C30 | 1.388556 |
| C28 | H47 | 1.082841 |
| C29 | H48 | 1.082355 |
| C29 | C31 | 1.389207 |
| C30 | C31 | 1.387524 |
| C30 | H49 | 1.082359 |
| C31 | H50 | 1.082090 |
Solvation input
| CPCM Dielectric | -0.03378156Eh |
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 | -1928.18799020 | Eh |
| Nuclear Repulsion | 3000.07157920 | Eh |
| Electronic Energy | -4928.25956941 | Eh |
| One Electron Energy | -8607.42952822 | Eh |
| Two Electron Energy | 3679.16995882 | Eh |
| Potential Energy | -3849.80127214 | Eh |
| Kinetic Energy | 1921.61328193 | Eh |
| Virial Ratio | 2.00342145 | |
| Dispersion correction | -0.023487092 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.17708 | -28.49373 | 1.68335 |
| y | -27.86269 | 27.77359 | -0.08910 |
| z | 46.15296 | -42.17964 | 3.97332 |
| μ [Debye] | 10.97070 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.1879902 | Eh |
| Final Single Point Energy | -1928.21147729 | |
| CPCM Dielectric | -0.03378156 | Eh |
| Nuclear Repulsion | 3000.0715792 | Eh |
| Dispersion correction | -0.023487092 | Eh |
Report data
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