GENERAL INFO
| Title: | Cypermethrin_beta_CONF30_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457424 |
| 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 | 1.720704 |
| Cl2 | C14 | 1.722955 |
| O3 | C15 | 1.427154 |
| O3 | C13 | 1.346973 |
| O4 | C13 | 1.205087 |
| O5 | C23 | 1.375707 |
| O5 | C20 | 1.368805 |
| N6 | C17 | 1.149817 |
| C7 | C10 | 1.508547 |
| C7 | C8 | 1.499687 |
| C7 | C11 | 1.509386 |
| C7 | C9 | 1.515521 |
| C8 | H29 | 1.084081 |
| C8 | C9 | 1.519273 |
| C8 | C12 | 1.467414 |
| C9 | H30 | 1.083780 |
| C9 | C13 | 1.471088 |
| C10 | H33 | 1.087419 |
| C10 | H31 | 1.091468 |
| C10 | H32 | 1.091342 |
| C11 | H34 | 1.091050 |
| C11 | H35 | 1.089207 |
| C11 | H36 | 1.091248 |
| C12 | C14 | 1.327029 |
| C12 | H37 | 1.083660 |
| C15 | C17 | 1.462514 |
| C15 | H38 | 1.093891 |
| C15 | C16 | 1.509734 |
| C16 | C18 | 1.391194 |
| C16 | C19 | 1.387202 |
| C18 | C20 | 1.385713 |
| C18 | H39 | 1.083846 |
| C19 | H40 | 1.082227 |
| C19 | C21 | 1.388930 |
| C20 | C22 | 1.388719 |
| C21 | H41 | 1.081446 |
| C21 | C22 | 1.384394 |
| C22 | H42 | 1.082350 |
| C23 | C25 | 1.389685 |
| C23 | C24 | 1.386672 |
| C24 | H43 | 1.082622 |
| C24 | C26 | 1.388447 |
| C25 | H44 | 1.082617 |
| C25 | C27 | 1.387295 |
| C26 | C28 | 1.387960 |
| C26 | H45 | 1.082072 |
| C27 | H46 | 1.082111 |
| C27 | C28 | 1.388915 |
| C28 | H47 | 1.081467 |
Solvation input
| CPCM Dielectric | -0.03387676Eh |
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 | -2050.67217763 | Eh |
| Nuclear Repulsion | 2864.95445825 | Eh |
| Electronic Energy | -4915.62663588 | Eh |
| One Electron Energy | -8504.90929680 | Eh |
| Two Electron Energy | 3589.28266092 | Eh |
| Potential Energy | -4095.11126477 | Eh |
| Kinetic Energy | 2044.43908714 | Eh |
| Virial Ratio | 2.00304880 | |
| Dispersion correction | -0.026989787 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.66345 | -12.60532 | -0.94187 |
| y | -11.02971 | 11.09261 | 0.06290 |
| z | -1.29868 | 0.38548 | -0.91320 |
| μ [Debye] | 3.33839 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67217763 | Eh |
| Final Single Point Energy | -2050.69916742 | |
| CPCM Dielectric | -0.03387676 | Eh |
| Nuclear Repulsion | 2864.95445825 | Eh |
| Dispersion correction | -0.026989787 | Eh |
Report data
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