GENERAL INFO
| Title: | Cypermethrin_theta_CONF190_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457695 |
| 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 | 1.720935 |
| Cl2 | C14 | 1.723054 |
| O3 | C15 | 1.418221 |
| O3 | C13 | 1.345095 |
| O4 | C13 | 1.203065 |
| O5 | C23 | 1.372524 |
| O5 | C20 | 1.362324 |
| N6 | C17 | 1.148314 |
| C7 | C9 | 1.516053 |
| C7 | C11 | 1.510127 |
| C7 | C8 | 1.499942 |
| C7 | C10 | 1.508863 |
| C8 | C9 | 1.519940 |
| C8 | H29 | 1.084240 |
| C8 | C12 | 1.467974 |
| C9 | C13 | 1.472020 |
| C9 | H30 | 1.083960 |
| C10 | H32 | 1.087144 |
| C10 | H33 | 1.091659 |
| C10 | H31 | 1.091526 |
| C11 | H36 | 1.091621 |
| C11 | H35 | 1.089436 |
| C11 | H34 | 1.091360 |
| C12 | C14 | 1.326805 |
| C12 | H37 | 1.083540 |
| C15 | C17 | 1.464984 |
| C15 | H38 | 1.094751 |
| C15 | C16 | 1.511481 |
| C16 | C18 | 1.385902 |
| C16 | C19 | 1.389976 |
| C18 | H39 | 1.083790 |
| C18 | C20 | 1.389258 |
| C19 | C21 | 1.385502 |
| C19 | H40 | 1.082291 |
| C20 | C22 | 1.389027 |
| C21 | C22 | 1.387192 |
| C21 | H41 | 1.081993 |
| C22 | H42 | 1.082472 |
| C23 | C25 | 1.389155 |
| C23 | C24 | 1.385787 |
| C24 | C26 | 1.388698 |
| C24 | H43 | 1.082819 |
| C25 | C27 | 1.386604 |
| C25 | H44 | 1.083266 |
| C26 | H45 | 1.082380 |
| C26 | C28 | 1.387336 |
| C27 | C28 | 1.389284 |
| C27 | H46 | 1.082373 |
| C28 | H47 | 1.082081 |
Solvation input
| CPCM Dielectric | -0.03148330Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68639447 | Eh |
| Nuclear Repulsion | 2628.03481063 | Eh |
| Electronic Energy | -4678.72120510 | Eh |
| One Electron Energy | -8031.41268735 | Eh |
| Two Electron Energy | 3352.69148225 | Eh |
| Potential Energy | -4095.16018350 | Eh |
| Kinetic Energy | 2044.47378903 | Eh |
| Virial Ratio | 2.00303873 | |
| Dispersion correction | -0.022638591 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.16559 | -4.61920 | 1.54639 |
| y | 43.35301 | -41.90271 | 1.45030 |
| z | -9.01191 | 7.67575 | -1.33616 |
| μ [Debye] | 6.36973 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68639447 | Eh |
| Final Single Point Energy | -2050.70903306 | |
| CPCM Dielectric | -0.0314833 | Eh |
| Nuclear Repulsion | 2628.03481063 | Eh |
| Dispersion correction | -0.022638591 | Eh |
Report data
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