GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF8_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456588 |
| 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 | 1.729239 |
| F2 | C18 | 1.338809 |
| F3 | C18 | 1.331085 |
| F4 | C18 | 1.337637 |
| O5 | C15 | 1.347827 |
| O5 | C17 | 1.419276 |
| O6 | C15 | 1.205413 |
| O7 | C26 | 1.374286 |
| O7 | C23 | 1.366458 |
| N8 | C20 | 1.149997 |
| C9 | C10 | 1.502186 |
| C9 | C12 | 1.507874 |
| C9 | C13 | 1.509309 |
| C9 | C11 | 1.512691 |
| C10 | H32 | 1.084047 |
| C10 | C14 | 1.466136 |
| C10 | C11 | 1.526270 |
| C11 | C15 | 1.469947 |
| C11 | H33 | 1.082972 |
| C12 | H34 | 1.090827 |
| C12 | H35 | 1.090794 |
| C12 | H36 | 1.085894 |
| C13 | H37 | 1.090085 |
| C13 | H38 | 1.091061 |
| C13 | H39 | 1.090963 |
| C14 | C16 | 1.328345 |
| C14 | H40 | 1.082159 |
| C16 | C18 | 1.494716 |
| C17 | H41 | 1.093319 |
| C17 | C20 | 1.466917 |
| C17 | C19 | 1.515046 |
| C19 | C21 | 1.390334 |
| C19 | C22 | 1.387006 |
| C21 | H42 | 1.083006 |
| C21 | C23 | 1.387056 |
| C22 | H43 | 1.081968 |
| C22 | C24 | 1.387917 |
| C23 | C25 | 1.389270 |
| C24 | H44 | 1.081599 |
| C24 | C25 | 1.383537 |
| C25 | H45 | 1.082314 |
| C26 | C27 | 1.387063 |
| C26 | C28 | 1.390052 |
| C27 | H46 | 1.082504 |
| C27 | C29 | 1.387659 |
| C28 | H47 | 1.083235 |
| C28 | C30 | 1.387600 |
| C29 | H48 | 1.081985 |
| C29 | C31 | 1.387387 |
| C30 | H49 | 1.081448 |
| C30 | C31 | 1.388749 |
| C31 | H50 | 1.081677 |
Solvation input
| CPCM Dielectric | -0.03819671Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.17200630 | Eh |
| Nuclear Repulsion | 3359.98844820 | Eh |
| Electronic Energy | -5288.16045450 | Eh |
| One Electron Energy | -9326.83138771 | Eh |
| Two Electron Energy | 4038.67093322 | Eh |
| Potential Energy | -3849.76901379 | Eh |
| Kinetic Energy | 1921.59700749 | Eh |
| Virial Ratio | 2.00342163 | |
| Dispersion correction | -0.029941126 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.41797 | -17.90015 | -0.48218 |
| y | 11.28019 | -11.01016 | 0.27003 |
| z | 19.85371 | -17.34532 | 2.50838 |
| μ [Debye] | 6.52871 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.1720063 | Eh |
| Final Single Point Energy | -1928.20194742 | |
| CPCM Dielectric | -0.03819671 | Eh |
| Nuclear Repulsion | 3359.9884482 | Eh |
| Dispersion correction | -0.029941126 | Eh |
Report data
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