GENERAL INFO
| Title: | Cypermethrin_beta_CONF23_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457398 |
| 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 | 1.720498 |
| Cl2 | C14 | 1.723502 |
| O3 | C15 | 1.423099 |
| O3 | C13 | 1.345588 |
| O4 | C13 | 1.205568 |
| O5 | C20 | 1.365585 |
| O5 | C23 | 1.375300 |
| N6 | C17 | 1.150039 |
| C7 | C9 | 1.516536 |
| C7 | C10 | 1.508174 |
| C7 | C8 | 1.496474 |
| C7 | C11 | 1.509582 |
| C8 | C9 | 1.524654 |
| C8 | H29 | 1.084148 |
| C8 | C12 | 1.467005 |
| C9 | H30 | 1.083533 |
| C9 | C13 | 1.470805 |
| C10 | H32 | 1.091177 |
| C10 | H33 | 1.087160 |
| C10 | H31 | 1.091133 |
| C11 | H34 | 1.090752 |
| C11 | H35 | 1.089192 |
| C11 | H36 | 1.091088 |
| C12 | H37 | 1.082948 |
| C12 | C14 | 1.326858 |
| C15 | C16 | 1.511241 |
| C15 | H38 | 1.094592 |
| C15 | C17 | 1.463024 |
| C16 | C19 | 1.385524 |
| C16 | C18 | 1.390111 |
| C18 | H39 | 1.083296 |
| C18 | C20 | 1.386750 |
| C19 | C21 | 1.388258 |
| C19 | H40 | 1.082208 |
| C20 | C22 | 1.390681 |
| C21 | H41 | 1.081601 |
| C21 | C22 | 1.384288 |
| C22 | H42 | 1.082460 |
| C23 | C25 | 1.386947 |
| C23 | C24 | 1.389847 |
| C24 | H43 | 1.083369 |
| C24 | C26 | 1.387329 |
| C25 | H44 | 1.082687 |
| C25 | C27 | 1.388210 |
| C26 | H45 | 1.081381 |
| C26 | C28 | 1.388927 |
| C27 | H46 | 1.082164 |
| C27 | C28 | 1.387524 |
| C28 | H47 | 1.081691 |
Solvation input
| CPCM Dielectric | -0.03659457Eh |
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 | -2050.67267520 | Eh |
| Nuclear Repulsion | 2892.52154576 | Eh |
| Electronic Energy | -4943.19422096 | Eh |
| One Electron Energy | -8560.32281715 | Eh |
| Two Electron Energy | 3617.12859619 | Eh |
| Potential Energy | -4095.12462496 | Eh |
| Kinetic Energy | 2044.45194976 | Eh |
| Virial Ratio | 2.00304273 | |
| Dispersion correction | -0.027115381 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.48956 | -7.74778 | -1.25822 |
| y | -14.57707 | 13.34988 | -1.22719 |
| z | -9.77002 | 10.04277 | 0.27275 |
| μ [Debye] | 4.52090 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6726752 | Eh |
| Final Single Point Energy | -2050.69979058 | |
| CPCM Dielectric | -0.03659457 | Eh |
| Nuclear Repulsion | 2892.52154576 | Eh |
| Dispersion correction | -0.027115381 | Eh |
Report data
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