GENERAL INFO
| Title: | Cypermethrin_beta_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421865 |
| 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 | 1.721333 |
| Cl2 | C14 | 1.723070 |
| O3 | C13 | 1.342787 |
| O3 | C15 | 1.425796 |
| O4 | C13 | 1.204112 |
| O5 | C23 | 1.368700 |
| O5 | C20 | 1.364165 |
| N6 | C17 | 1.148124 |
| C7 | C10 | 1.509017 |
| C7 | C9 | 1.516221 |
| C7 | C11 | 1.509581 |
| C7 | C8 | 1.499546 |
| C8 | C12 | 1.467294 |
| C8 | H29 | 1.084137 |
| C8 | C9 | 1.519426 |
| C9 | H30 | 1.083982 |
| C9 | C13 | 1.472500 |
| C10 | H32 | 1.091779 |
| C10 | H31 | 1.091969 |
| C10 | H33 | 1.087613 |
| C11 | H34 | 1.091576 |
| C11 | H36 | 1.089400 |
| C11 | H35 | 1.091470 |
| C12 | C14 | 1.327402 |
| C12 | H37 | 1.083702 |
| C15 | C17 | 1.463787 |
| C15 | H38 | 1.094711 |
| C15 | C16 | 1.509484 |
| C16 | C18 | 1.385521 |
| C16 | C19 | 1.391143 |
| C18 | C20 | 1.388960 |
| C18 | H39 | 1.083275 |
| C19 | H40 | 1.083283 |
| C19 | C21 | 1.385254 |
| C20 | C22 | 1.386067 |
| C21 | C22 | 1.387846 |
| C21 | H41 | 1.081915 |
| C22 | H42 | 1.082802 |
| C23 | C24 | 1.390633 |
| C23 | C25 | 1.388293 |
| C24 | H43 | 1.082887 |
| C24 | C26 | 1.387906 |
| C25 | H44 | 1.083248 |
| C25 | C27 | 1.387402 |
| C26 | C28 | 1.388295 |
| C26 | H45 | 1.082786 |
| C27 | H46 | 1.082534 |
| C27 | C28 | 1.388606 |
| C28 | H47 | 1.082154 |
Solvation input
| CPCM Dielectric | -0.03071025Eh |
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 | -2050.68630250 | Eh |
| Nuclear Repulsion | 2773.61464535 | Eh |
| Electronic Energy | -4824.30094785 | Eh |
| One Electron Energy | -8322.65410831 | Eh |
| Two Electron Energy | 3498.35316046 | Eh |
| Potential Energy | -4095.15551200 | Eh |
| Kinetic Energy | 2044.46920949 | Eh |
| Virial Ratio | 2.00304093 | |
| Dispersion correction | -0.023986035 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.22568 | -10.40858 | -1.18290 |
| y | -4.14867 | 3.51021 | -0.63847 |
| z | 21.71988 | -21.41661 | 0.30326 |
| μ [Debye] | 3.50257 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6863025 | Eh |
| Final Single Point Energy | -2050.71028854 | |
| CPCM Dielectric | -0.03071025 | Eh |
| Nuclear Repulsion | 2773.61464535 | Eh |
| Dispersion correction | -0.023986035 | Eh |
Report data
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