GENERAL INFO
| Title: | Cypermethrin_beta_CONF36_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421738 |
| 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 | 1.715311 |
| Cl2 | C14 | 1.724536 |
| O3 | C15 | 1.417515 |
| O3 | C13 | 1.346403 |
| O4 | C13 | 1.204916 |
| O5 | C20 | 1.364403 |
| O5 | C23 | 1.377262 |
| N6 | C17 | 1.149969 |
| C7 | C9 | 1.514590 |
| C7 | C11 | 1.510572 |
| C7 | C10 | 1.508057 |
| C7 | C8 | 1.494466 |
| C8 | C9 | 1.516122 |
| C8 | C12 | 1.477371 |
| C8 | H29 | 1.087654 |
| C9 | C13 | 1.472483 |
| C9 | H30 | 1.082381 |
| C10 | H32 | 1.090438 |
| C10 | H33 | 1.086515 |
| C10 | H31 | 1.090908 |
| C11 | H34 | 1.091076 |
| C11 | H35 | 1.090898 |
| C11 | H36 | 1.090051 |
| C12 | C14 | 1.325282 |
| C12 | H37 | 1.084673 |
| C15 | C16 | 1.515241 |
| C15 | C17 | 1.463047 |
| C15 | H38 | 1.095133 |
| C16 | C19 | 1.386443 |
| C16 | C18 | 1.389001 |
| C18 | C20 | 1.388257 |
| C18 | H39 | 1.082261 |
| C19 | C21 | 1.387680 |
| C19 | H40 | 1.082559 |
| C20 | C22 | 1.390547 |
| C21 | H41 | 1.081690 |
| C21 | C22 | 1.384151 |
| C22 | H42 | 1.082416 |
| C23 | C24 | 1.388452 |
| C23 | C25 | 1.386276 |
| C24 | H43 | 1.083109 |
| C24 | C26 | 1.387117 |
| C25 | C27 | 1.388140 |
| C25 | H44 | 1.082723 |
| C26 | H45 | 1.082124 |
| C26 | C28 | 1.388522 |
| C27 | H46 | 1.081852 |
| C27 | C28 | 1.387104 |
| C28 | H47 | 1.081761 |
Solvation input
| CPCM Dielectric | -0.03500140Eh |
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 | -2050.66646917 | Eh |
| Nuclear Repulsion | 2981.35620546 | Eh |
| Electronic Energy | -5032.02267463 | Eh |
| One Electron Energy | -8738.77689295 | Eh |
| Two Electron Energy | 3706.75421832 | Eh |
| Potential Energy | -4095.14357987 | Eh |
| Kinetic Energy | 2044.47711070 | Eh |
| Virial Ratio | 2.00302736 | |
| Dispersion correction | -0.029889109 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.66289 | -6.73927 | -1.07638 |
| y | -13.59623 | 12.50307 | -1.09316 |
| z | 11.66886 | -10.29074 | 1.37811 |
| μ [Debye] | 5.24177 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66646917 | Eh |
| Final Single Point Energy | -2050.69635828 | |
| CPCM Dielectric | -0.0350014 | Eh |
| Nuclear Repulsion | 2981.35620546 | Eh |
| Dispersion correction | -0.029889109 | Eh |
Report data
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