GENERAL INFO
| Title: | Cypermethrin_zeta_CONF28_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458271 |
| 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 | 1.720781 |
| Cl2 | C14 | 1.721952 |
| O3 | C15 | 1.415729 |
| O3 | C13 | 1.347370 |
| O4 | C13 | 1.205009 |
| O5 | C20 | 1.369843 |
| O5 | C23 | 1.375654 |
| N6 | C17 | 1.150386 |
| C7 | C8 | 1.499832 |
| C7 | C10 | 1.510101 |
| C7 | C9 | 1.515517 |
| C7 | C11 | 1.509849 |
| C8 | H29 | 1.084200 |
| C8 | C12 | 1.467277 |
| C8 | C9 | 1.521040 |
| C9 | H30 | 1.083634 |
| C9 | C13 | 1.469591 |
| C10 | H32 | 1.091116 |
| C10 | H31 | 1.090398 |
| C10 | H33 | 1.087099 |
| C11 | H34 | 1.091240 |
| C11 | H35 | 1.091168 |
| C11 | H36 | 1.088931 |
| C12 | C14 | 1.326407 |
| C12 | H37 | 1.083482 |
| C15 | C16 | 1.513673 |
| C15 | C17 | 1.464329 |
| C15 | H38 | 1.095397 |
| C16 | C19 | 1.388578 |
| C16 | C18 | 1.387801 |
| C18 | H39 | 1.083174 |
| C18 | C20 | 1.388815 |
| C19 | H40 | 1.082650 |
| C19 | C21 | 1.386540 |
| C20 | C22 | 1.387079 |
| C21 | C22 | 1.386625 |
| C21 | H41 | 1.081591 |
| C22 | H42 | 1.082297 |
| C23 | C25 | 1.386815 |
| C23 | C24 | 1.389328 |
| C24 | H43 | 1.083056 |
| C24 | C26 | 1.387554 |
| C25 | H44 | 1.082488 |
| C25 | C27 | 1.388385 |
| C26 | H45 | 1.082108 |
| C26 | C28 | 1.388862 |
| C27 | H46 | 1.082081 |
| C27 | C28 | 1.387875 |
| C28 | H47 | 1.081755 |
Solvation input
| CPCM Dielectric | -0.03739063Eh |
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 | -2050.67189871 | Eh |
| Nuclear Repulsion | 2794.43386104 | Eh |
| Electronic Energy | -4845.10575975 | Eh |
| One Electron Energy | -8363.65594385 | Eh |
| Two Electron Energy | 3518.55018411 | Eh |
| Potential Energy | -4095.12467100 | Eh |
| Kinetic Energy | 2044.45277229 | Eh |
| Virial Ratio | 2.00304195 | |
| Dispersion correction | -0.026461361 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.85565 | -4.02853 | -1.17288 |
| y | -32.21110 | 31.43695 | -0.77414 |
| z | 16.36202 | -14.88559 | 1.47642 |
| μ [Debye] | 5.18102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67189871 | Eh |
| Final Single Point Energy | -2050.69836007 | |
| CPCM Dielectric | -0.03739063 | Eh |
| Nuclear Repulsion | 2794.43386104 | Eh |
| Dispersion correction | -0.026461361 | Eh |
Report data
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