GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456482 |
| 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 | 1.729622 |
| F2 | C18 | 1.338607 |
| F3 | C18 | 1.331556 |
| F4 | C18 | 1.337501 |
| O5 | C15 | 1.345983 |
| O5 | C17 | 1.419010 |
| O6 | C15 | 1.203664 |
| O7 | C26 | 1.369731 |
| O7 | C23 | 1.362274 |
| N8 | C20 | 1.148305 |
| C9 | C10 | 1.502898 |
| C9 | C12 | 1.508277 |
| C9 | C13 | 1.509794 |
| C9 | C11 | 1.512726 |
| C10 | H32 | 1.084039 |
| C10 | C14 | 1.466511 |
| C10 | C11 | 1.525978 |
| C11 | C15 | 1.471416 |
| C11 | H33 | 1.083295 |
| C12 | H34 | 1.091428 |
| C12 | H35 | 1.091413 |
| C12 | H36 | 1.086300 |
| C13 | H37 | 1.090570 |
| C13 | H38 | 1.091599 |
| C13 | H39 | 1.091388 |
| C14 | C16 | 1.328660 |
| C14 | H40 | 1.082340 |
| C16 | C18 | 1.495931 |
| C17 | H41 | 1.093709 |
| C17 | C20 | 1.467770 |
| C17 | C19 | 1.515161 |
| C19 | C21 | 1.390441 |
| C19 | C22 | 1.387001 |
| C21 | H42 | 1.083357 |
| C21 | C23 | 1.387477 |
| C22 | H43 | 1.082149 |
| C22 | C24 | 1.387836 |
| C23 | C25 | 1.389313 |
| C24 | H44 | 1.081985 |
| C24 | C25 | 1.383526 |
| C25 | H45 | 1.082651 |
| C26 | C27 | 1.387496 |
| C26 | C28 | 1.390704 |
| C27 | H46 | 1.083136 |
| C27 | C29 | 1.387617 |
| C28 | H47 | 1.083593 |
| C28 | C30 | 1.387307 |
| C29 | H48 | 1.082568 |
| C29 | C31 | 1.387680 |
| C30 | H49 | 1.082011 |
| C30 | C31 | 1.389085 |
| C31 | H50 | 1.082057 |
Solvation input
| CPCM Dielectric | -0.03201884Eh |
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 | -1928.18517486 | Eh |
| Nuclear Repulsion | 3350.23917412 | Eh |
| Electronic Energy | -5278.42434898 | Eh |
| One Electron Energy | -9307.35405880 | Eh |
| Two Electron Energy | 4028.92970982 | Eh |
| Potential Energy | -3849.78724682 | Eh |
| Kinetic Energy | 1921.60207196 | Eh |
| Virial Ratio | 2.00342584 | |
| Dispersion correction | -0.029591131 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.61985 | -18.07382 | -0.45397 |
| y | 10.95472 | -10.70895 | 0.24577 |
| z | 20.06353 | -17.70221 | 2.36132 |
| μ [Debye] | 6.14376 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18517486 | Eh |
| Final Single Point Energy | -1928.21476599 | |
| CPCM Dielectric | -0.03201884 | Eh |
| Nuclear Repulsion | 3350.23917412 | Eh |
| Dispersion correction | -0.029591131 | Eh |
Report data
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