GENERAL INFO
| Title: | Cypermethrin_beta_CONF199_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421974 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720769 |
| Cl2 | C14 | 1.721864 |
| O3 | C15 | 1.419731 |
| O3 | C13 | 1.341708 |
| O4 | C13 | 1.204267 |
| O5 | C20 | 1.370324 |
| O5 | C23 | 1.366699 |
| N6 | C17 | 1.148531 |
| C7 | C9 | 1.514878 |
| C7 | C10 | 1.510066 |
| C7 | C8 | 1.500583 |
| C7 | C11 | 1.510935 |
| C8 | C9 | 1.523963 |
| C8 | C12 | 1.467245 |
| C8 | H29 | 1.083367 |
| C9 | C13 | 1.472067 |
| C9 | H30 | 1.084193 |
| C10 | H33 | 1.091566 |
| C10 | H31 | 1.087312 |
| C10 | H32 | 1.091650 |
| C11 | H34 | 1.091409 |
| C11 | H35 | 1.091318 |
| C11 | H36 | 1.089264 |
| C12 | C14 | 1.327715 |
| C12 | H37 | 1.083418 |
| C15 | C16 | 1.512848 |
| C15 | H38 | 1.093228 |
| C15 | C17 | 1.467066 |
| C16 | C19 | 1.386683 |
| C16 | C18 | 1.391447 |
| C18 | C20 | 1.382753 |
| C18 | H39 | 1.083794 |
| C19 | C21 | 1.388730 |
| C19 | H40 | 1.082451 |
| C20 | C22 | 1.387300 |
| C21 | C22 | 1.384913 |
| C21 | H41 | 1.081848 |
| C22 | H42 | 1.082727 |
| C23 | C24 | 1.390600 |
| C23 | C25 | 1.389682 |
| C24 | C26 | 1.385364 |
| C24 | H43 | 1.083105 |
| C25 | C27 | 1.389367 |
| C25 | H44 | 1.082284 |
| C26 | H45 | 1.082549 |
| C26 | C28 | 1.389333 |
| C27 | H46 | 1.082447 |
| C27 | C28 | 1.386280 |
| C28 | H47 | 1.081844 |
Solvation input
| CPCM Dielectric | -0.03429202Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68149953 | Eh |
| Nuclear Repulsion | 2957.96179296 | Eh |
| Electronic Energy | -5008.64329248 | Eh |
| One Electron Energy | -8691.39372051 | Eh |
| Two Electron Energy | 3682.75042803 | Eh |
| Potential Energy | -4095.15353856 | Eh |
| Kinetic Energy | 2044.47203903 | Eh |
| Virial Ratio | 2.00303720 | |
| Dispersion correction | -0.029845545 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.93468 | -6.37543 | -1.44075 |
| y | -11.76335 | 11.71138 | -0.05197 |
| z | -7.54840 | 8.30336 | 0.75496 |
| μ [Debye] | 4.13653 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68149953 | Eh |
| Final Single Point Energy | -2050.71134507 | |
| CPCM Dielectric | -0.03429202 | Eh |
| Nuclear Repulsion | 2957.96179296 | Eh |
| Dispersion correction | -0.029845545 | Eh |
Report data
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