GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456460 |
| 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 | 1.728747 |
| F2 | C18 | 1.337926 |
| F3 | C18 | 1.337179 |
| F4 | C18 | 1.333503 |
| O5 | C15 | 1.343030 |
| O5 | C17 | 1.427442 |
| O6 | C15 | 1.203472 |
| O7 | C26 | 1.369912 |
| O7 | C23 | 1.363698 |
| N8 | C20 | 1.148179 |
| C9 | C11 | 1.514640 |
| C9 | C13 | 1.508950 |
| C9 | C10 | 1.504563 |
| C9 | C12 | 1.508658 |
| C10 | C11 | 1.520268 |
| C10 | H32 | 1.083593 |
| C10 | C14 | 1.463898 |
| C11 | C15 | 1.473751 |
| C11 | H33 | 1.083922 |
| C12 | H35 | 1.087650 |
| C12 | H36 | 1.091289 |
| C12 | H34 | 1.091306 |
| C13 | H38 | 1.090363 |
| C13 | H37 | 1.091595 |
| C13 | H39 | 1.091429 |
| C14 | H40 | 1.080550 |
| C14 | C16 | 1.328310 |
| C16 | C18 | 1.494750 |
| C17 | C19 | 1.509530 |
| C17 | C20 | 1.463768 |
| C17 | H41 | 1.094343 |
| C19 | C22 | 1.391113 |
| C19 | C21 | 1.385998 |
| C21 | H42 | 1.082904 |
| C21 | C23 | 1.389230 |
| C22 | H43 | 1.083270 |
| C22 | C24 | 1.385422 |
| C23 | C25 | 1.386596 |
| C24 | H44 | 1.081967 |
| C24 | C25 | 1.387572 |
| C25 | H45 | 1.082816 |
| C26 | C28 | 1.387341 |
| C26 | C27 | 1.390255 |
| C27 | C29 | 1.387409 |
| C27 | H46 | 1.082904 |
| C28 | H47 | 1.082911 |
| C28 | C30 | 1.387564 |
| C29 | C31 | 1.388561 |
| C29 | H48 | 1.082708 |
| C30 | H49 | 1.082365 |
| C30 | C31 | 1.387955 |
| C31 | H50 | 1.081986 |
Solvation input
| CPCM Dielectric | -0.03136558Eh |
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 | -1928.18692387 | Eh |
| Nuclear Repulsion | 3224.33532208 | Eh |
| Electronic Energy | -5152.52224595 | Eh |
| One Electron Energy | -9055.31053859 | Eh |
| Two Electron Energy | 3902.78829264 | Eh |
| Potential Energy | -3849.80633587 | Eh |
| Kinetic Energy | 1921.61941200 | Eh |
| Virial Ratio | 2.00341770 | |
| Dispersion correction | -0.027114772 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.73810 | -32.41813 | 0.31997 |
| y | -16.33206 | 16.02222 | -0.30984 |
| z | -15.35237 | 13.35471 | -1.99766 |
| μ [Debye] | 5.20233 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18692387 | Eh |
| Final Single Point Energy | -1928.21403864 | |
| CPCM Dielectric | -0.03136558 | Eh |
| Nuclear Repulsion | 3224.33532208 | Eh |
| Dispersion correction | -0.027114772 | Eh |
Report data
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