GENERAL INFO
| Title: | Cypermethrin_zeta_CONF39_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420887 |
| 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 | 1.719515 |
| Cl2 | C14 | 1.721117 |
| O3 | C15 | 1.422735 |
| O3 | C13 | 1.340642 |
| O4 | C13 | 1.207015 |
| O5 | C20 | 1.373320 |
| O5 | C23 | 1.371118 |
| N6 | C17 | 1.150050 |
| C7 | C11 | 1.510827 |
| C7 | C8 | 1.498922 |
| C7 | C9 | 1.512762 |
| C7 | C10 | 1.509890 |
| C8 | H29 | 1.083247 |
| C8 | C12 | 1.466262 |
| C8 | C9 | 1.526709 |
| C9 | C13 | 1.470636 |
| C9 | H30 | 1.083947 |
| C10 | H31 | 1.091128 |
| C10 | H33 | 1.086745 |
| C10 | H32 | 1.090982 |
| C11 | H35 | 1.089160 |
| C11 | H34 | 1.091063 |
| C11 | H36 | 1.091074 |
| C12 | H37 | 1.083314 |
| C12 | C14 | 1.328033 |
| C15 | C17 | 1.462808 |
| C15 | H38 | 1.094297 |
| C15 | C16 | 1.510408 |
| C16 | C18 | 1.391616 |
| C16 | C19 | 1.385630 |
| C18 | C20 | 1.381945 |
| C18 | H39 | 1.084073 |
| C19 | H40 | 1.082254 |
| C19 | C21 | 1.389251 |
| C20 | C22 | 1.389108 |
| C21 | C22 | 1.384830 |
| C21 | H41 | 1.081406 |
| C22 | H42 | 1.082727 |
| C23 | C25 | 1.389168 |
| C23 | C24 | 1.389196 |
| C24 | H43 | 1.082860 |
| C24 | C26 | 1.386293 |
| C25 | H44 | 1.082255 |
| C25 | C27 | 1.388327 |
| C26 | H45 | 1.082288 |
| C26 | C28 | 1.389079 |
| C27 | H46 | 1.081906 |
| C27 | C28 | 1.387558 |
| C28 | H47 | 1.081713 |
Solvation input
| CPCM Dielectric | -0.03830851Eh |
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 | -2050.66926618 | Eh |
| Nuclear Repulsion | 2962.74004563 | Eh |
| Electronic Energy | -5013.40931181 | Eh |
| One Electron Energy | -8701.00356811 | Eh |
| Two Electron Energy | 3687.59425630 | Eh |
| Potential Energy | -4095.13935041 | Eh |
| Kinetic Energy | 2044.47008423 | Eh |
| Virial Ratio | 2.00303217 | |
| Dispersion correction | -0.029875196 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.38344 | -8.13151 | -0.74807 |
| y | 11.11903 | -10.38904 | 0.72999 |
| z | 7.85798 | -6.15388 | 1.70410 |
| μ [Debye] | 5.08133 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66926618 | Eh |
| Final Single Point Energy | -2050.69914138 | |
| CPCM Dielectric | -0.03830851 | Eh |
| Nuclear Repulsion | 2962.74004563 | Eh |
| Dispersion correction | -0.029875196 | Eh |
Report data
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