GENERAL INFO
| Title: | Cypermethrin_beta_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421832 |
| 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 | 1.719642 |
| Cl2 | C14 | 1.723532 |
| O3 | C15 | 1.425603 |
| O3 | C13 | 1.347605 |
| O4 | C13 | 1.204964 |
| O5 | C23 | 1.375270 |
| O5 | C20 | 1.368288 |
| N6 | C17 | 1.149469 |
| C7 | C10 | 1.508450 |
| C7 | C8 | 1.498854 |
| C7 | C11 | 1.509579 |
| C7 | C9 | 1.515986 |
| C8 | H29 | 1.083866 |
| C8 | C9 | 1.520963 |
| C8 | C12 | 1.466937 |
| C9 | H30 | 1.083696 |
| C9 | C13 | 1.471031 |
| C10 | H33 | 1.086994 |
| C10 | H31 | 1.091146 |
| C10 | H32 | 1.091000 |
| C11 | H34 | 1.090932 |
| C11 | H35 | 1.088913 |
| C11 | H36 | 1.091155 |
| C12 | C14 | 1.326843 |
| C12 | H37 | 1.083292 |
| C15 | C16 | 1.511563 |
| C15 | H38 | 1.094119 |
| C15 | C17 | 1.462705 |
| C16 | C18 | 1.391095 |
| C16 | C19 | 1.387138 |
| C18 | C20 | 1.385483 |
| C18 | H39 | 1.083697 |
| C19 | H40 | 1.082074 |
| C19 | C21 | 1.389193 |
| C20 | C22 | 1.389014 |
| C21 | C22 | 1.383767 |
| C21 | H41 | 1.081568 |
| C22 | H42 | 1.082344 |
| C23 | C24 | 1.386883 |
| C23 | C25 | 1.389701 |
| C24 | H43 | 1.082541 |
| C24 | C26 | 1.387926 |
| C25 | H44 | 1.082699 |
| C25 | C27 | 1.387751 |
| C26 | C28 | 1.387709 |
| C26 | H45 | 1.082078 |
| C27 | H46 | 1.082247 |
| C27 | C28 | 1.388717 |
| C28 | H47 | 1.081248 |
Solvation input
| CPCM Dielectric | -0.03396712Eh |
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 | -2050.67239443 | Eh |
| Nuclear Repulsion | 2876.42144315 | Eh |
| Electronic Energy | -4927.09383758 | Eh |
| One Electron Energy | -8527.84681157 | Eh |
| Two Electron Energy | 3600.75297399 | Eh |
| Potential Energy | -4095.11756130 | Eh |
| Kinetic Energy | 2044.44516687 | Eh |
| Virial Ratio | 2.00304593 | |
| Dispersion correction | -0.027369486 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.21767 | -12.16419 | -0.94652 |
| y | -11.47118 | 11.59779 | 0.12661 |
| z | -4.24899 | 3.37252 | -0.87648 |
| μ [Debye] | 3.29469 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67239443 | Eh |
| Final Single Point Energy | -2050.69976392 | |
| CPCM Dielectric | -0.03396712 | Eh |
| Nuclear Repulsion | 2876.42144315 | Eh |
| Dispersion correction | -0.027369486 | Eh |
Report data
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