GENERAL INFO
| Title: | Cypermethrin_beta_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421891 |
| 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 | 1.719444 |
| Cl2 | C14 | 1.722023 |
| O3 | C15 | 1.416904 |
| O3 | C13 | 1.346816 |
| O4 | C13 | 1.203212 |
| O5 | C20 | 1.368019 |
| O5 | C23 | 1.364762 |
| N6 | C17 | 1.148357 |
| C7 | C9 | 1.516220 |
| C7 | C10 | 1.509131 |
| C7 | C8 | 1.491397 |
| C7 | C11 | 1.509991 |
| C8 | C9 | 1.527944 |
| C8 | C12 | 1.471979 |
| C8 | H29 | 1.085354 |
| C9 | C13 | 1.470016 |
| C9 | H30 | 1.083638 |
| C10 | H32 | 1.086894 |
| C10 | H31 | 1.091565 |
| C10 | H33 | 1.091506 |
| C11 | H34 | 1.091639 |
| C11 | H35 | 1.091163 |
| C11 | H36 | 1.089869 |
| C12 | C14 | 1.326846 |
| C12 | H37 | 1.083458 |
| C15 | C16 | 1.514167 |
| C15 | C17 | 1.465038 |
| C15 | H38 | 1.095578 |
| C16 | C19 | 1.386924 |
| C16 | C18 | 1.388824 |
| C18 | C20 | 1.384874 |
| C18 | H39 | 1.083371 |
| C19 | C21 | 1.387687 |
| C19 | H40 | 1.083074 |
| C20 | C22 | 1.388527 |
| C21 | C22 | 1.385285 |
| C21 | H41 | 1.081918 |
| C22 | H42 | 1.082913 |
| C23 | C24 | 1.389880 |
| C23 | C25 | 1.390231 |
| C24 | H43 | 1.082460 |
| C24 | C26 | 1.389602 |
| C25 | C27 | 1.385264 |
| C25 | H44 | 1.082977 |
| C26 | H45 | 1.082482 |
| C26 | C28 | 1.386666 |
| C27 | H46 | 1.082456 |
| C27 | C28 | 1.389220 |
| C28 | H47 | 1.081886 |
Solvation input
| CPCM Dielectric | -0.03203553Eh |
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 | -2050.68446101 | Eh |
| Nuclear Repulsion | 2890.30514628 | Eh |
| Electronic Energy | -4940.98960729 | Eh |
| One Electron Energy | -8556.55920646 | Eh |
| Two Electron Energy | 3615.56959917 | Eh |
| Potential Energy | -4095.16265288 | Eh |
| Kinetic Energy | 2044.47819186 | Eh |
| Virial Ratio | 2.00303563 | |
| Dispersion correction | -0.026591253 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.31398 | -7.24550 | -0.93151 |
| y | -11.59312 | 10.78064 | -0.81248 |
| z | 14.27545 | -12.69623 | 1.57922 |
| μ [Debye] | 5.09741 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68446101 | Eh |
| Final Single Point Energy | -2050.71105227 | |
| CPCM Dielectric | -0.03203553 | Eh |
| Nuclear Repulsion | 2890.30514628 | Eh |
| Dispersion correction | -0.026591253 | Eh |
Report data
This HTML file
