GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF270_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456394 |
| 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 | 1.729392 |
| F2 | C18 | 1.337423 |
| F3 | C18 | 1.332026 |
| F4 | C18 | 1.337941 |
| O5 | C17 | 1.420063 |
| O5 | C15 | 1.344390 |
| O6 | C15 | 1.203760 |
| O7 | C26 | 1.371551 |
| O7 | C23 | 1.360021 |
| N8 | C20 | 1.148218 |
| C9 | C12 | 1.508213 |
| C9 | C11 | 1.513528 |
| C9 | C13 | 1.509474 |
| C9 | C10 | 1.504113 |
| C10 | H32 | 1.083412 |
| C10 | C11 | 1.524193 |
| C10 | C14 | 1.463911 |
| C11 | C15 | 1.472216 |
| C11 | H33 | 1.083299 |
| C12 | H36 | 1.091259 |
| C12 | H35 | 1.086313 |
| C12 | H34 | 1.091197 |
| C13 | H38 | 1.090484 |
| C13 | H37 | 1.091467 |
| C13 | H39 | 1.091477 |
| C14 | H40 | 1.081214 |
| C14 | C16 | 1.328856 |
| C16 | C18 | 1.495764 |
| C17 | C19 | 1.511563 |
| C17 | C20 | 1.464624 |
| C17 | H41 | 1.094974 |
| C19 | C21 | 1.384792 |
| C19 | C22 | 1.390484 |
| C21 | H42 | 1.083804 |
| C21 | C23 | 1.390174 |
| C22 | H43 | 1.082611 |
| C22 | C24 | 1.385233 |
| C23 | C25 | 1.389077 |
| C24 | H44 | 1.082141 |
| C24 | C25 | 1.388382 |
| C25 | H45 | 1.082361 |
| C26 | C28 | 1.386249 |
| C26 | C27 | 1.388959 |
| C27 | C29 | 1.386999 |
| C27 | H46 | 1.083301 |
| C28 | H47 | 1.082898 |
| C28 | C30 | 1.388397 |
| C29 | H48 | 1.082324 |
| C29 | C31 | 1.389390 |
| C30 | H49 | 1.082511 |
| C30 | C31 | 1.387449 |
| C31 | H50 | 1.082108 |
Solvation input
| CPCM Dielectric | -0.03162605Eh |
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 | -1928.18760917 | Eh |
| Nuclear Repulsion | 3059.37580698 | Eh |
| Electronic Energy | -4987.56341615 | Eh |
| One Electron Energy | -8725.63792320 | Eh |
| Two Electron Energy | 3738.07450705 | Eh |
| Potential Energy | -3849.80040679 | Eh |
| Kinetic Energy | 1921.61279762 | Eh |
| Virial Ratio | 2.00342151 | |
| Dispersion correction | -0.024293600 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.87298 | -33.39340 | 0.47958 |
| y | -40.84231 | 39.01037 | -1.83194 |
| z | -8.56786 | 6.56241 | -2.00545 |
| μ [Debye] | 7.01085 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18760917 | Eh |
| Final Single Point Energy | -1928.21190277 | |
| CPCM Dielectric | -0.03162605 | Eh |
| Nuclear Repulsion | 3059.37580698 | Eh |
| Dispersion correction | -0.024293600 | Eh |
Report data
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