GENERAL INFO
| Title: | Cypermethrin_beta_CONF28_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457416 |
| 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 | 1.720798 |
| Cl2 | C14 | 1.722234 |
| O3 | C15 | 1.419306 |
| O3 | C13 | 1.344244 |
| O4 | C13 | 1.205098 |
| O5 | C20 | 1.370417 |
| O5 | C23 | 1.374862 |
| N6 | C17 | 1.150216 |
| C7 | C9 | 1.517027 |
| C7 | C10 | 1.508269 |
| C7 | C8 | 1.499952 |
| C7 | C11 | 1.508908 |
| C8 | H29 | 1.084025 |
| C8 | C9 | 1.517632 |
| C8 | C12 | 1.467667 |
| C9 | H30 | 1.083838 |
| C9 | C13 | 1.471762 |
| C10 | H31 | 1.091162 |
| C10 | H33 | 1.087319 |
| C10 | H32 | 1.090924 |
| C11 | H34 | 1.090813 |
| C11 | H35 | 1.088745 |
| C11 | H36 | 1.091218 |
| C12 | C14 | 1.325918 |
| C12 | H37 | 1.082842 |
| C15 | H38 | 1.095254 |
| C15 | C17 | 1.463556 |
| C15 | C16 | 1.512375 |
| C16 | C18 | 1.387498 |
| C16 | C19 | 1.387385 |
| C18 | C20 | 1.387758 |
| C18 | H39 | 1.083348 |
| C19 | H40 | 1.082304 |
| C19 | C21 | 1.386851 |
| C20 | C22 | 1.387294 |
| C21 | H41 | 1.081367 |
| C21 | C22 | 1.386160 |
| C22 | H42 | 1.082394 |
| C23 | C24 | 1.388974 |
| C23 | C25 | 1.386382 |
| C24 | H43 | 1.082267 |
| C24 | C26 | 1.386413 |
| C25 | H44 | 1.082366 |
| C25 | C27 | 1.388108 |
| C26 | H45 | 1.080607 |
| C26 | C28 | 1.387888 |
| C27 | C28 | 1.387612 |
| C27 | H46 | 1.081576 |
| C28 | H47 | 1.081627 |
Solvation input
| CPCM Dielectric | -0.03690224Eh |
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 | -2050.67316254 | Eh |
| Nuclear Repulsion | 2875.95560138 | Eh |
| Electronic Energy | -4926.62876391 | Eh |
| One Electron Energy | -8527.12817061 | Eh |
| Two Electron Energy | 3600.49940670 | Eh |
| Potential Energy | -4095.15045508 | Eh |
| Kinetic Energy | 2044.47729254 | Eh |
| Virial Ratio | 2.00303054 | |
| Dispersion correction | -0.027144106 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.77516 | -11.71124 | -0.93608 |
| y | -12.41948 | 11.32898 | -1.09050 |
| z | -5.42001 | 5.82671 | 0.40670 |
| μ [Debye] | 3.79642 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67316254 | Eh |
| Final Single Point Energy | -2050.70030664 | |
| CPCM Dielectric | -0.03690224 | Eh |
| Nuclear Repulsion | 2875.95560138 | Eh |
| Dispersion correction | -0.027144106 | Eh |
Report data
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