GENERAL INFO
| Title: | Cypermethrin_beta_CONF283_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421928 |
| 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 | 1.720664 |
| Cl2 | C14 | 1.722763 |
| O3 | C13 | 1.343507 |
| O3 | C15 | 1.420455 |
| O4 | C13 | 1.203043 |
| O5 | C23 | 1.372186 |
| O5 | C20 | 1.360587 |
| N6 | C17 | 1.148228 |
| C7 | C10 | 1.508094 |
| C7 | C11 | 1.508797 |
| C7 | C9 | 1.516546 |
| C7 | C8 | 1.502933 |
| C8 | C12 | 1.468101 |
| C8 | H29 | 1.083997 |
| C8 | C9 | 1.512063 |
| C9 | H30 | 1.084434 |
| C9 | C13 | 1.474354 |
| C10 | H33 | 1.088098 |
| C10 | H31 | 1.091803 |
| C10 | H32 | 1.091372 |
| C11 | H35 | 1.091582 |
| C11 | H36 | 1.091360 |
| C11 | H34 | 1.089356 |
| C12 | C14 | 1.326831 |
| C12 | H37 | 1.083417 |
| C15 | C16 | 1.510812 |
| C15 | H38 | 1.095039 |
| C15 | C17 | 1.464540 |
| C16 | C18 | 1.384870 |
| C16 | C19 | 1.390728 |
| C18 | H39 | 1.083695 |
| C18 | C20 | 1.390080 |
| C19 | C21 | 1.384854 |
| C19 | H40 | 1.082730 |
| C20 | C22 | 1.388996 |
| C21 | C22 | 1.387951 |
| C21 | H41 | 1.082012 |
| C22 | H42 | 1.082246 |
| C23 | C25 | 1.389013 |
| C23 | C24 | 1.385519 |
| C24 | H43 | 1.082863 |
| C24 | C26 | 1.388644 |
| C25 | C27 | 1.386634 |
| C25 | H44 | 1.083092 |
| C26 | H45 | 1.082198 |
| C26 | C28 | 1.387424 |
| C27 | H46 | 1.082375 |
| C27 | C28 | 1.389221 |
| C28 | H47 | 1.081969 |
Solvation input
| CPCM Dielectric | -0.03171749Eh |
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 | -2050.68683768 | Eh |
| Nuclear Repulsion | 2663.80111020 | Eh |
| Electronic Energy | -4714.48794787 | Eh |
| One Electron Energy | -8103.09124984 | Eh |
| Two Electron Energy | 3388.60330197 | Eh |
| Potential Energy | -4095.16942697 | Eh |
| Kinetic Energy | 2044.48258929 | Eh |
| Virial Ratio | 2.00303463 | |
| Dispersion correction | -0.022689975 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.83080 | -20.65423 | -0.82343 |
| y | 4.99045 | -4.88157 | 0.10888 |
| z | 8.19040 | -8.55334 | -0.36294 |
| μ [Debye] | 2.30395 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68683768 | Eh |
| Final Single Point Energy | -2050.70952765 | |
| CPCM Dielectric | -0.03171749 | Eh |
| Nuclear Repulsion | 2663.8011102 | Eh |
| Dispersion correction | -0.022689975 | Eh |
Report data
This HTML file
