GENERAL INFO
| Title: | Cypermethrin_zeta_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458224 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.719769 |
| Cl2 | C14 | 1.723514 |
| O3 | C13 | 1.340175 |
| O3 | C15 | 1.418014 |
| O4 | C13 | 1.206685 |
| O5 | C20 | 1.366185 |
| O5 | C23 | 1.372830 |
| N6 | C17 | 1.150044 |
| C7 | C8 | 1.498718 |
| C7 | C11 | 1.509343 |
| C7 | C9 | 1.516340 |
| C7 | C10 | 1.508463 |
| C8 | H29 | 1.082976 |
| C8 | C12 | 1.466742 |
| C8 | C9 | 1.520759 |
| C9 | H30 | 1.084075 |
| C9 | C13 | 1.472292 |
| C10 | H33 | 1.091007 |
| C10 | H32 | 1.087557 |
| C10 | H31 | 1.091123 |
| C11 | H36 | 1.091133 |
| C11 | H35 | 1.088942 |
| C11 | H34 | 1.090856 |
| C12 | H37 | 1.083278 |
| C12 | C14 | 1.327628 |
| C15 | C17 | 1.463800 |
| C15 | H38 | 1.095110 |
| C15 | C16 | 1.513275 |
| C16 | C18 | 1.390618 |
| C16 | C19 | 1.386324 |
| C18 | C20 | 1.387725 |
| C18 | H39 | 1.083576 |
| C19 | H40 | 1.082309 |
| C19 | C21 | 1.387692 |
| C20 | C22 | 1.389867 |
| C21 | C22 | 1.384486 |
| C21 | H41 | 1.081483 |
| C22 | H42 | 1.082347 |
| C23 | C25 | 1.388735 |
| C23 | C24 | 1.388660 |
| C24 | C26 | 1.388594 |
| C24 | H43 | 1.082350 |
| C25 | H44 | 1.082504 |
| C25 | C27 | 1.385766 |
| C26 | H45 | 1.082101 |
| C26 | C28 | 1.387624 |
| C27 | H46 | 1.082020 |
| C27 | C28 | 1.387773 |
| C28 | H47 | 1.081633 |
Solvation input
| CPCM Dielectric | -0.03728436Eh |
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 | -2050.66897375 | Eh |
| Nuclear Repulsion | 2938.56118868 | Eh |
| Electronic Energy | -4989.23016243 | Eh |
| One Electron Energy | -8652.79610882 | Eh |
| Two Electron Energy | 3663.56594640 | Eh |
| Potential Energy | -4095.13210872 | Eh |
| Kinetic Energy | 2044.46313497 | Eh |
| Virial Ratio | 2.00303544 | |
| Dispersion correction | -0.028276717 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.53652 | -11.80701 | -0.27049 |
| y | 12.46668 | -11.33397 | 1.13271 |
| z | 0.64892 | 0.20614 | 0.85506 |
| μ [Debye] | 3.67228 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66897375 | Eh |
| Final Single Point Energy | -2050.69725047 | |
| CPCM Dielectric | -0.03728436 | Eh |
| Nuclear Repulsion | 2938.56118868 | Eh |
| Dispersion correction | -0.028276717 | Eh |
Report data
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