GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF42_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456562 |
| 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 | 1.729205 |
| F2 | C18 | 1.332512 |
| F3 | C18 | 1.337615 |
| F4 | C18 | 1.338485 |
| O5 | C15 | 1.337701 |
| O5 | C17 | 1.424722 |
| O6 | C15 | 1.205283 |
| O7 | C26 | 1.377156 |
| O7 | C23 | 1.367999 |
| N8 | C20 | 1.150039 |
| C9 | C10 | 1.498685 |
| C9 | C11 | 1.515875 |
| C9 | C13 | 1.508794 |
| C9 | C12 | 1.509081 |
| C10 | H32 | 1.085111 |
| C10 | C14 | 1.471503 |
| C10 | C11 | 1.520247 |
| C11 | H33 | 1.083993 |
| C11 | C15 | 1.473273 |
| C12 | H35 | 1.091042 |
| C12 | H36 | 1.090793 |
| C12 | H34 | 1.088677 |
| C13 | H39 | 1.090260 |
| C13 | H37 | 1.091052 |
| C13 | H38 | 1.091195 |
| C14 | H40 | 1.082679 |
| C14 | C16 | 1.326566 |
| C16 | C18 | 1.494093 |
| C17 | C19 | 1.505360 |
| C17 | C20 | 1.465129 |
| C17 | H41 | 1.093348 |
| C19 | C21 | 1.388517 |
| C19 | C22 | 1.388346 |
| C21 | H42 | 1.083468 |
| C21 | C23 | 1.387564 |
| C22 | C24 | 1.387417 |
| C22 | H43 | 1.082671 |
| C23 | C25 | 1.387908 |
| C24 | H44 | 1.081548 |
| C24 | C25 | 1.385695 |
| C25 | H45 | 1.082538 |
| C26 | C28 | 1.385933 |
| C26 | C27 | 1.389460 |
| C27 | H46 | 1.082337 |
| C27 | C29 | 1.386444 |
| C28 | H47 | 1.082521 |
| C28 | C30 | 1.388638 |
| C29 | H48 | 1.082248 |
| C29 | C31 | 1.389061 |
| C30 | C31 | 1.387607 |
| C30 | H49 | 1.081980 |
| C31 | H50 | 1.081739 |
Solvation input
| CPCM Dielectric | -0.03790783Eh |
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 | -1928.17039764 | Eh |
| Nuclear Repulsion | 3408.41113400 | Eh |
| Electronic Energy | -5336.58153164 | Eh |
| One Electron Energy | -9423.49910596 | Eh |
| Two Electron Energy | 4086.91757432 | Eh |
| Potential Energy | -3849.78105167 | Eh |
| Kinetic Energy | 1921.61065402 | Eh |
| Virial Ratio | 2.00341367 | |
| Dispersion correction | -0.030827859 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.60312 | -9.26446 | -1.66134 |
| y | 16.26540 | -15.66404 | 0.60136 |
| z | 17.65731 | -17.38303 | 0.27428 |
| μ [Debye] | 4.54471 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17039764 | Eh |
| Final Single Point Energy | -1928.2012255 | |
| CPCM Dielectric | -0.03790783 | Eh |
| Nuclear Repulsion | 3408.411134 | Eh |
| Dispersion correction | -0.030827859 | Eh |
Report data
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