GENERAL INFO
| Title: | Cypermethrin_zeta_CONF17_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458249 |
| 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 | 1.720206 |
| Cl2 | C14 | 1.721644 |
| O3 | C13 | 1.339977 |
| O3 | C15 | 1.417357 |
| O4 | C13 | 1.206265 |
| O5 | C23 | 1.379719 |
| O5 | C20 | 1.363639 |
| N6 | C17 | 1.149959 |
| C7 | C8 | 1.502984 |
| C7 | C11 | 1.508570 |
| C7 | C9 | 1.516854 |
| C7 | C10 | 1.507888 |
| C8 | H29 | 1.083619 |
| C8 | C12 | 1.470382 |
| C8 | C9 | 1.513173 |
| C9 | C13 | 1.473459 |
| C9 | H30 | 1.084560 |
| C10 | H32 | 1.087631 |
| C10 | H33 | 1.091276 |
| C10 | H31 | 1.091063 |
| C11 | H35 | 1.091231 |
| C11 | H36 | 1.091030 |
| C11 | H34 | 1.089127 |
| C12 | C14 | 1.326467 |
| C12 | H37 | 1.083661 |
| C15 | C17 | 1.463729 |
| C15 | H38 | 1.095072 |
| C15 | C16 | 1.514500 |
| C16 | C18 | 1.390045 |
| C16 | C19 | 1.385413 |
| C18 | C20 | 1.387994 |
| C18 | H39 | 1.082261 |
| C19 | H40 | 1.082363 |
| C19 | C21 | 1.389031 |
| C20 | C22 | 1.391687 |
| C21 | H41 | 1.081650 |
| C21 | C22 | 1.383431 |
| C22 | H42 | 1.082515 |
| C23 | C24 | 1.384879 |
| C23 | C25 | 1.387327 |
| C24 | C26 | 1.389045 |
| C24 | H43 | 1.082436 |
| C25 | C27 | 1.387187 |
| C25 | H44 | 1.082859 |
| C26 | C28 | 1.387521 |
| C26 | H45 | 1.081823 |
| C27 | C28 | 1.389070 |
| C27 | H46 | 1.081854 |
| C28 | H47 | 1.081553 |
Solvation input
| CPCM Dielectric | -0.03754167Eh |
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 | -2050.67061538 | Eh |
| Nuclear Repulsion | 2935.23266858 | Eh |
| Electronic Energy | -4985.90328397 | Eh |
| One Electron Energy | -8645.73304816 | Eh |
| Two Electron Energy | 3659.82976419 | Eh |
| Potential Energy | -4095.13686307 | Eh |
| Kinetic Energy | 2044.46624768 | Eh |
| Virial Ratio | 2.00303471 | |
| Dispersion correction | -0.029044143 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.83141 | -14.37071 | -0.53930 |
| y | 9.67132 | -8.73009 | 0.94123 |
| z | 7.54392 | -6.36717 | 1.17674 |
| μ [Debye] | 4.06806 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67061538 | Eh |
| Final Single Point Energy | -2050.69965953 | |
| CPCM Dielectric | -0.03754167 | Eh |
| Nuclear Repulsion | 2935.23266858 | Eh |
| Dispersion correction | -0.029044143 | Eh |
Report data
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