GENERAL INFO
| Title: | Cypermethrin_beta_CONF243_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421948 |
| 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 | 1.721136 |
| Cl2 | C14 | 1.722378 |
| O3 | C15 | 1.426468 |
| O3 | C13 | 1.338382 |
| O4 | C13 | 1.204543 |
| O5 | C23 | 1.369135 |
| O5 | C20 | 1.362095 |
| N6 | C17 | 1.148363 |
| C7 | C9 | 1.517223 |
| C7 | C8 | 1.503743 |
| C7 | C10 | 1.509318 |
| C7 | C11 | 1.509407 |
| C8 | C9 | 1.513971 |
| C8 | C12 | 1.468394 |
| C8 | H29 | 1.083321 |
| C9 | C13 | 1.474672 |
| C9 | H30 | 1.084498 |
| C10 | H31 | 1.091654 |
| C10 | H32 | 1.091476 |
| C10 | H33 | 1.087061 |
| C11 | H34 | 1.091364 |
| C11 | H35 | 1.089297 |
| C11 | H36 | 1.091506 |
| C12 | C14 | 1.326638 |
| C12 | H37 | 1.083711 |
| C15 | C16 | 1.509598 |
| C15 | C17 | 1.463681 |
| C15 | H38 | 1.094472 |
| C16 | C18 | 1.386648 |
| C16 | C19 | 1.390536 |
| C18 | C20 | 1.389222 |
| C18 | H39 | 1.082834 |
| C19 | H40 | 1.083156 |
| C19 | C21 | 1.385412 |
| C20 | C22 | 1.387726 |
| C21 | H41 | 1.081930 |
| C21 | C22 | 1.386605 |
| C22 | H42 | 1.082668 |
| C23 | C24 | 1.387757 |
| C23 | C25 | 1.390174 |
| C24 | H43 | 1.083013 |
| C24 | C26 | 1.387322 |
| C25 | H44 | 1.082940 |
| C25 | C27 | 1.387547 |
| C26 | H45 | 1.082395 |
| C26 | C28 | 1.387982 |
| C27 | C28 | 1.388462 |
| C27 | H46 | 1.082447 |
| C28 | H47 | 1.082055 |
Solvation input
| CPCM Dielectric | -0.03145882Eh |
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 | -2050.68382149 | Eh |
| Nuclear Repulsion | 2752.71967118 | Eh |
| Electronic Energy | -4803.40349267 | Eh |
| One Electron Energy | -8280.56173007 | Eh |
| Two Electron Energy | 3477.15823739 | Eh |
| Potential Energy | -4095.16453203 | Eh |
| Kinetic Energy | 2044.48071053 | Eh |
| Virial Ratio | 2.00303408 | |
| Dispersion correction | -0.025445131 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.82898 | -4.19507 | -1.36608 |
| y | 37.27972 | -35.83384 | 1.44588 |
| z | -7.83601 | 6.84968 | -0.98632 |
| μ [Debye] | 5.64348 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68382149 | Eh |
| Final Single Point Energy | -2050.70926663 | |
| CPCM Dielectric | -0.03145882 | Eh |
| Nuclear Repulsion | 2752.71967118 | Eh |
| Dispersion correction | -0.025445131 | Eh |
Report data
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