GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF390_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456441 |
| 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 | 1.730031 |
| F2 | C18 | 1.336702 |
| F3 | C18 | 1.331410 |
| F4 | C18 | 1.338466 |
| O5 | C17 | 1.418867 |
| O5 | C15 | 1.343257 |
| O6 | C15 | 1.204228 |
| O7 | C26 | 1.369001 |
| O7 | C23 | 1.363579 |
| N8 | C20 | 1.148948 |
| C9 | C12 | 1.508080 |
| C9 | C13 | 1.510225 |
| C9 | C10 | 1.502953 |
| C9 | C11 | 1.512601 |
| C10 | C11 | 1.528032 |
| C10 | H32 | 1.083233 |
| C10 | C14 | 1.463911 |
| C11 | C15 | 1.472140 |
| C11 | H33 | 1.083369 |
| C12 | H36 | 1.086234 |
| C12 | H34 | 1.091036 |
| C12 | H35 | 1.091184 |
| C13 | H37 | 1.091464 |
| C13 | H38 | 1.091419 |
| C13 | H39 | 1.090481 |
| C14 | C16 | 1.329671 |
| C14 | H40 | 1.081491 |
| C16 | C18 | 1.496668 |
| C17 | C20 | 1.469257 |
| C17 | H41 | 1.094326 |
| C17 | C19 | 1.508706 |
| C19 | C22 | 1.386379 |
| C19 | C21 | 1.390269 |
| C21 | C23 | 1.384513 |
| C21 | H42 | 1.083758 |
| C22 | C24 | 1.388992 |
| C22 | H43 | 1.082541 |
| C23 | C25 | 1.391614 |
| C24 | C25 | 1.384469 |
| C24 | H44 | 1.081951 |
| C25 | H45 | 1.082692 |
| C26 | C28 | 1.389488 |
| C26 | C27 | 1.387412 |
| C27 | C29 | 1.387289 |
| C27 | H46 | 1.082936 |
| C28 | H47 | 1.082946 |
| C28 | C30 | 1.387425 |
| C29 | H48 | 1.082329 |
| C29 | C31 | 1.387943 |
| C30 | H49 | 1.082412 |
| C30 | C31 | 1.388297 |
| C31 | H50 | 1.081947 |
Solvation input
| CPCM Dielectric | -0.03415241Eh |
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 | -1928.18779710 | Eh |
| Nuclear Repulsion | 3022.70935477 | Eh |
| Electronic Energy | -4950.89715187 | Eh |
| One Electron Energy | -8652.87264852 | Eh |
| Two Electron Energy | 3701.97549665 | Eh |
| Potential Energy | -3849.79576558 | Eh |
| Kinetic Energy | 1921.60796848 | Eh |
| Virial Ratio | 2.00342413 | |
| Dispersion correction | -0.023394436 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.26461 | -30.42976 | 1.83485 |
| y | -18.49075 | 18.83502 | 0.34427 |
| z | 41.01607 | -37.32843 | 3.68764 |
| μ [Debye] | 10.50592 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.1877971 | Eh |
| Final Single Point Energy | -1928.21119154 | |
| CPCM Dielectric | -0.03415241 | Eh |
| Nuclear Repulsion | 3022.70935477 | Eh |
| Dispersion correction | -0.023394436 | Eh |
Report data
This HTML file
