GENERAL INFO
| Title: | Cypermethrin_zeta_CONF33_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458281 |
| 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 | 1.721510 |
| Cl2 | C14 | 1.722482 |
| O3 | C13 | 1.345363 |
| O3 | C15 | 1.427990 |
| O4 | C13 | 1.205904 |
| O5 | C20 | 1.369992 |
| O5 | C23 | 1.374043 |
| N6 | C17 | 1.149855 |
| C7 | C9 | 1.518282 |
| C7 | C11 | 1.509324 |
| C7 | C8 | 1.499745 |
| C7 | C10 | 1.509300 |
| C8 | C9 | 1.518524 |
| C8 | C12 | 1.467485 |
| C8 | H29 | 1.084148 |
| C9 | C13 | 1.471052 |
| C9 | H30 | 1.083978 |
| C10 | H32 | 1.086915 |
| C10 | H33 | 1.091676 |
| C10 | H31 | 1.091197 |
| C11 | H34 | 1.091190 |
| C11 | H36 | 1.091404 |
| C11 | H35 | 1.089107 |
| C12 | C14 | 1.327080 |
| C12 | H37 | 1.083537 |
| C15 | C17 | 1.462482 |
| C15 | H38 | 1.093583 |
| C15 | C16 | 1.508157 |
| C16 | C19 | 1.391549 |
| C16 | C18 | 1.387086 |
| C18 | H39 | 1.083208 |
| C18 | C20 | 1.388732 |
| C19 | H40 | 1.083142 |
| C19 | C21 | 1.384986 |
| C20 | C22 | 1.385866 |
| C21 | H41 | 1.081726 |
| C21 | C22 | 1.387912 |
| C22 | H42 | 1.082395 |
| C23 | C24 | 1.387640 |
| C23 | C25 | 1.389983 |
| C24 | H43 | 1.082703 |
| C24 | C26 | 1.387388 |
| C25 | C27 | 1.388019 |
| C25 | H44 | 1.082983 |
| C26 | H45 | 1.082134 |
| C26 | C28 | 1.388343 |
| C27 | C28 | 1.388571 |
| C27 | H46 | 1.082552 |
| C28 | H47 | 1.081686 |
Solvation input
| CPCM Dielectric | -0.03633175Eh |
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 | -2050.67295386 | Eh |
| Nuclear Repulsion | 2766.49787677 | Eh |
| Electronic Energy | -4817.17083063 | Eh |
| One Electron Energy | -8308.08808190 | Eh |
| Two Electron Energy | 3490.91725127 | Eh |
| Potential Energy | -4095.11697780 | Eh |
| Kinetic Energy | 2044.44402394 | Eh |
| Virial Ratio | 2.00304676 | |
| Dispersion correction | -0.025406710 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.11673 | -6.27687 | -1.16014 |
| y | -32.90153 | 31.76210 | -1.13943 |
| z | -10.87512 | 9.31352 | -1.56160 |
| μ [Debye] | 5.73050 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67295386 | Eh |
| Final Single Point Energy | -2050.69836057 | |
| CPCM Dielectric | -0.03633175 | Eh |
| Nuclear Repulsion | 2766.49787677 | Eh |
| Dispersion correction | -0.025406710 | Eh |
Report data
This HTML file
