GENERAL INFO
| Title: | Cypermethrin_zeta_CONF84_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420846 |
| 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 | 1.721391 |
| Cl2 | C14 | 1.722513 |
| O3 | C13 | 1.344834 |
| O3 | C15 | 1.424836 |
| O4 | C13 | 1.205601 |
| O5 | C20 | 1.367872 |
| O5 | C23 | 1.375391 |
| N6 | C17 | 1.150031 |
| C7 | C11 | 1.509307 |
| C7 | C8 | 1.499704 |
| C7 | C10 | 1.508538 |
| C7 | C9 | 1.517302 |
| C8 | H29 | 1.084069 |
| C8 | C12 | 1.467263 |
| C8 | C9 | 1.519484 |
| C9 | H30 | 1.083760 |
| C9 | C13 | 1.471172 |
| C10 | H32 | 1.091042 |
| C10 | H31 | 1.091251 |
| C10 | H33 | 1.087177 |
| C11 | H34 | 1.091165 |
| C11 | H35 | 1.090948 |
| C11 | H36 | 1.088876 |
| C12 | C14 | 1.326741 |
| C12 | H37 | 1.083330 |
| C15 | C16 | 1.508877 |
| C15 | C17 | 1.463695 |
| C15 | H38 | 1.094705 |
| C16 | C19 | 1.387340 |
| C16 | C18 | 1.390702 |
| C18 | C20 | 1.386908 |
| C18 | H39 | 1.084149 |
| C19 | C21 | 1.387861 |
| C19 | H40 | 1.081981 |
| C20 | C22 | 1.389650 |
| C21 | H41 | 1.081589 |
| C21 | C22 | 1.384787 |
| C22 | H42 | 1.082436 |
| C23 | C24 | 1.389522 |
| C23 | C25 | 1.386629 |
| C24 | C26 | 1.387111 |
| C24 | H43 | 1.082834 |
| C25 | C27 | 1.388267 |
| C25 | H44 | 1.082638 |
| C26 | H45 | 1.082118 |
| C26 | C28 | 1.389038 |
| C27 | H46 | 1.082117 |
| C27 | C28 | 1.387944 |
| C28 | H47 | 1.081701 |
Solvation input
| CPCM Dielectric | -0.03594552Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67317564 | Eh |
| Nuclear Repulsion | 2696.38271874 | Eh |
| Electronic Energy | -4747.05589438 | Eh |
| One Electron Energy | -8168.30144364 | Eh |
| Two Electron Energy | 3421.24554926 | Eh |
| Potential Energy | -4095.11963954 | Eh |
| Kinetic Energy | 2044.44646390 | Eh |
| Virial Ratio | 2.00304567 | |
| Dispersion correction | -0.023271252 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.31182 | -4.78237 | -0.47055 |
| y | -32.48019 | 32.12306 | -0.35712 |
| z | 20.74678 | -19.22139 | 1.52538 |
| μ [Debye] | 4.15780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67317564 | Eh |
| Final Single Point Energy | -2050.6964469 | |
| CPCM Dielectric | -0.03594552 | Eh |
| Nuclear Repulsion | 2696.38271874 | Eh |
| Dispersion correction | -0.023271252 | Eh |
Report data
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