GENERAL INFO
| Title: | Cypermethrin_zeta_CONF343_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458284 |
| 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 | 1.719641 |
| Cl2 | C14 | 1.720067 |
| O3 | C13 | 1.346047 |
| O3 | C15 | 1.419331 |
| O4 | C13 | 1.205851 |
| O5 | C23 | 1.373604 |
| O5 | C20 | 1.366069 |
| N6 | C17 | 1.150209 |
| C7 | C9 | 1.525918 |
| C7 | C11 | 1.508496 |
| C7 | C8 | 1.489058 |
| C7 | C10 | 1.507059 |
| C8 | C9 | 1.509104 |
| C8 | C12 | 1.479416 |
| C8 | H29 | 1.087426 |
| C9 | H30 | 1.083878 |
| C9 | C13 | 1.468272 |
| C10 | H32 | 1.087882 |
| C10 | H31 | 1.091464 |
| C10 | H33 | 1.091318 |
| C11 | H34 | 1.090926 |
| C11 | H35 | 1.090191 |
| C11 | H36 | 1.091497 |
| C12 | C14 | 1.324842 |
| C12 | H37 | 1.084049 |
| C15 | C16 | 1.511444 |
| C15 | H38 | 1.095260 |
| C15 | C17 | 1.463913 |
| C16 | C18 | 1.385344 |
| C16 | C19 | 1.389961 |
| C18 | H39 | 1.083507 |
| C18 | C20 | 1.388542 |
| C19 | H40 | 1.082371 |
| C19 | C21 | 1.386000 |
| C20 | C22 | 1.388637 |
| C21 | C22 | 1.388008 |
| C21 | H41 | 1.081722 |
| C22 | H42 | 1.082245 |
| C23 | C25 | 1.387166 |
| C23 | C24 | 1.389061 |
| C24 | C26 | 1.387805 |
| C24 | H43 | 1.082718 |
| C25 | H44 | 1.082552 |
| C25 | C27 | 1.387564 |
| C26 | H45 | 1.082066 |
| C26 | C28 | 1.388810 |
| C27 | H46 | 1.082033 |
| C27 | C28 | 1.388032 |
| C28 | H47 | 1.081658 |
Solvation input
| CPCM Dielectric | -0.03655889Eh |
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 | -2050.67068530 | Eh |
| Nuclear Repulsion | 2705.46389868 | Eh |
| Electronic Energy | -4756.13458398 | Eh |
| One Electron Energy | -8186.56657138 | Eh |
| Two Electron Energy | 3430.43198739 | Eh |
| Potential Energy | -4095.13522030 | Eh |
| Kinetic Energy | 2044.46453499 | Eh |
| Virial Ratio | 2.00303559 | |
| Dispersion correction | -0.024186889 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.85644 | 11.25553 | -2.60091 |
| y | -38.53611 | 37.59164 | -0.94447 |
| z | -14.73736 | 13.35586 | -1.38151 |
| μ [Debye] | 7.86123 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6706853 | Eh |
| Final Single Point Energy | -2050.69487219 | |
| CPCM Dielectric | -0.03655889 | Eh |
| Nuclear Repulsion | 2705.46389868 | Eh |
| Dispersion correction | -0.024186889 | Eh |
Report data
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