GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF163_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456337 |
| 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 | 1.724238 |
| F2 | C18 | 1.331872 |
| F3 | C18 | 1.336683 |
| F4 | C18 | 1.338207 |
| O5 | C15 | 1.344416 |
| O5 | C17 | 1.425157 |
| O6 | C15 | 1.203574 |
| O7 | C26 | 1.370214 |
| O7 | C23 | 1.364074 |
| N8 | C20 | 1.148252 |
| C9 | C13 | 1.509377 |
| C9 | C12 | 1.508070 |
| C9 | C10 | 1.487566 |
| C9 | C11 | 1.524174 |
| C10 | H32 | 1.087038 |
| C10 | C14 | 1.477090 |
| C10 | C11 | 1.519148 |
| C11 | C15 | 1.470525 |
| C11 | H33 | 1.083316 |
| C12 | H36 | 1.091621 |
| C12 | H35 | 1.087589 |
| C12 | H34 | 1.091473 |
| C13 | H39 | 1.091385 |
| C13 | H38 | 1.090685 |
| C13 | H37 | 1.091621 |
| C14 | C16 | 1.324611 |
| C14 | H40 | 1.083920 |
| C16 | C18 | 1.494958 |
| C17 | C19 | 1.510472 |
| C17 | C20 | 1.464600 |
| C17 | H41 | 1.094954 |
| C19 | C22 | 1.390425 |
| C19 | C21 | 1.385979 |
| C21 | H42 | 1.083042 |
| C21 | C23 | 1.388659 |
| C22 | H43 | 1.083322 |
| C22 | C24 | 1.385833 |
| C23 | C25 | 1.387076 |
| C24 | H44 | 1.081901 |
| C24 | C25 | 1.387334 |
| C25 | H45 | 1.082772 |
| C26 | C28 | 1.387322 |
| C26 | C27 | 1.390303 |
| C27 | C29 | 1.387400 |
| C27 | H46 | 1.083116 |
| C28 | H47 | 1.082860 |
| C28 | C30 | 1.387696 |
| C29 | C31 | 1.388671 |
| C29 | H48 | 1.082559 |
| C30 | C31 | 1.387764 |
| C30 | H49 | 1.082372 |
| C31 | H50 | 1.081997 |
Solvation input
| CPCM Dielectric | -0.03234840Eh |
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 | -1928.18470178 | Eh |
| Nuclear Repulsion | 3302.13668545 | Eh |
| Electronic Energy | -5230.32138723 | Eh |
| One Electron Energy | -9211.94248152 | Eh |
| Two Electron Energy | 3981.62109429 | Eh |
| Potential Energy | -3849.81410379 | Eh |
| Kinetic Energy | 1921.62940201 | Eh |
| Virial Ratio | 2.00341132 | |
| Dispersion correction | -0.027716231 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.58531 | -24.05586 | -0.47055 |
| y | -9.31943 | 9.74501 | 0.42557 |
| z | -27.23563 | 24.58390 | -2.65173 |
| μ [Debye] | 6.93040 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18470178 | Eh |
| Final Single Point Energy | -1928.21241801 | |
| CPCM Dielectric | -0.0323484 | Eh |
| Nuclear Repulsion | 3302.13668545 | Eh |
| Dispersion correction | -0.027716231 | Eh |
Report data
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