GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF425_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456453 |
| 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 | 1.725176 |
| F2 | C18 | 1.332446 |
| F3 | C18 | 1.337754 |
| F4 | C18 | 1.336571 |
| O5 | C15 | 1.345855 |
| O5 | C17 | 1.419634 |
| O6 | C15 | 1.203944 |
| O7 | C23 | 1.361315 |
| O7 | C26 | 1.372527 |
| N8 | C20 | 1.148952 |
| C9 | C10 | 1.486681 |
| C9 | C12 | 1.507897 |
| C9 | C13 | 1.509839 |
| C9 | C11 | 1.523238 |
| C10 | C14 | 1.477980 |
| C10 | C11 | 1.521155 |
| C10 | H32 | 1.087025 |
| C11 | H33 | 1.083254 |
| C11 | C15 | 1.468991 |
| C12 | H36 | 1.091964 |
| C12 | H35 | 1.087765 |
| C12 | H34 | 1.091708 |
| C13 | H37 | 1.091738 |
| C13 | H39 | 1.091391 |
| C13 | H38 | 1.090408 |
| C14 | H40 | 1.084073 |
| C14 | C16 | 1.325332 |
| C16 | C18 | 1.495613 |
| C17 | C20 | 1.469003 |
| C17 | H41 | 1.093796 |
| C17 | C19 | 1.508389 |
| C19 | C22 | 1.387677 |
| C19 | C21 | 1.389285 |
| C21 | C23 | 1.387731 |
| C21 | H42 | 1.083804 |
| C22 | H43 | 1.082383 |
| C22 | C24 | 1.387221 |
| C23 | C25 | 1.391756 |
| C24 | H44 | 1.081944 |
| C24 | C25 | 1.384781 |
| C25 | H45 | 1.082312 |
| C26 | C27 | 1.385676 |
| C26 | C28 | 1.389084 |
| C27 | C29 | 1.388579 |
| C27 | H46 | 1.082798 |
| C28 | H47 | 1.083198 |
| C28 | C30 | 1.386680 |
| C29 | H48 | 1.082264 |
| C29 | C31 | 1.387366 |
| C30 | H49 | 1.082387 |
| C30 | C31 | 1.389083 |
| C31 | H50 | 1.081987 |
Solvation input
| CPCM Dielectric | -0.03604491Eh |
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 | -1928.18617224 | Eh |
| Nuclear Repulsion | 3108.66412527 | Eh |
| Electronic Energy | -5036.85029751 | Eh |
| One Electron Energy | -8825.76797021 | Eh |
| Two Electron Energy | 3788.91767270 | Eh |
| Potential Energy | -3849.80023321 | Eh |
| Kinetic Energy | 1921.61406097 | Eh |
| Virial Ratio | 2.00342010 | |
| Dispersion correction | -0.025107193 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.75485 | -16.98247 | 0.77238 |
| y | -14.47647 | 14.96738 | 0.49091 |
| z | 51.02387 | -46.66072 | 4.36315 |
| μ [Debye] | 11.33159 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18617224 | Eh |
| Final Single Point Energy | -1928.21127943 | |
| CPCM Dielectric | -0.03604491 | Eh |
| Nuclear Repulsion | 3108.66412527 | Eh |
| Dispersion correction | -0.025107193 | Eh |
Report data
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