GENERAL INFO
| Title: | Cypermethrin_zeta_CONF300_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420903 |
| 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 | 1.719556 |
| Cl2 | C14 | 1.719365 |
| O3 | C13 | 1.345717 |
| O3 | C15 | 1.423301 |
| O4 | C13 | 1.206258 |
| O5 | C20 | 1.367372 |
| O5 | C23 | 1.374884 |
| N6 | C17 | 1.150157 |
| C7 | C11 | 1.508533 |
| C7 | C10 | 1.507971 |
| C7 | C8 | 1.487032 |
| C7 | C9 | 1.524908 |
| C8 | H29 | 1.087392 |
| C8 | C12 | 1.478924 |
| C8 | C9 | 1.513493 |
| C9 | H30 | 1.083869 |
| C9 | C13 | 1.468837 |
| C10 | H31 | 1.091026 |
| C10 | H33 | 1.091019 |
| C10 | H32 | 1.087445 |
| C11 | H34 | 1.091230 |
| C11 | H36 | 1.090146 |
| C11 | H35 | 1.090798 |
| C12 | H37 | 1.083951 |
| C12 | C14 | 1.325015 |
| C15 | H38 | 1.094921 |
| C15 | C17 | 1.463576 |
| C15 | C16 | 1.509307 |
| C16 | C19 | 1.386884 |
| C16 | C18 | 1.390251 |
| C18 | C20 | 1.387027 |
| C18 | H39 | 1.084149 |
| C19 | C21 | 1.387665 |
| C19 | H40 | 1.082099 |
| C20 | C22 | 1.389643 |
| C21 | H41 | 1.081595 |
| C21 | C22 | 1.384723 |
| C22 | H42 | 1.082368 |
| C23 | C24 | 1.389505 |
| C23 | C25 | 1.386716 |
| C24 | H43 | 1.082932 |
| C24 | C26 | 1.387496 |
| C25 | C27 | 1.388055 |
| C25 | H44 | 1.082556 |
| C26 | C28 | 1.389065 |
| C26 | H45 | 1.082146 |
| C27 | H46 | 1.082077 |
| C27 | C28 | 1.387852 |
| C28 | H47 | 1.081630 |
Solvation input
| CPCM Dielectric | -0.03553320Eh |
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 | -2050.67086265 | Eh |
| Nuclear Repulsion | 2758.77824745 | Eh |
| Electronic Energy | -4809.44911010 | Eh |
| One Electron Energy | -8293.45611671 | Eh |
| Two Electron Energy | 3484.00700662 | Eh |
| Potential Energy | -4095.13292059 | Eh |
| Kinetic Energy | 2044.46205795 | Eh |
| Virial Ratio | 2.00303689 | |
| Dispersion correction | -0.024451693 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.81779 | -3.34405 | -0.52626 |
| y | -25.13973 | 25.48325 | 0.34352 |
| z | 27.19672 | -25.25279 | 1.94393 |
| μ [Debye] | 5.19287 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67086265 | Eh |
| Final Single Point Energy | -2050.69531434 | |
| CPCM Dielectric | -0.0355332 | Eh |
| Nuclear Repulsion | 2758.77824745 | Eh |
| Dispersion correction | -0.024451693 | Eh |
Report data
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