GENERAL INFO
| Title: | Cypermethrin_beta_CONF146_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457362 |
| 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 | 1.720824 |
| Cl2 | C14 | 1.722343 |
| O3 | C15 | 1.421415 |
| O3 | C13 | 1.345468 |
| O4 | C13 | 1.206027 |
| O5 | C20 | 1.367371 |
| O5 | C23 | 1.373613 |
| N6 | C17 | 1.150399 |
| C7 | C11 | 1.509330 |
| C7 | C9 | 1.516260 |
| C7 | C10 | 1.508526 |
| C7 | C8 | 1.497888 |
| C8 | H29 | 1.084103 |
| C8 | C12 | 1.466658 |
| C8 | C9 | 1.522453 |
| C9 | C13 | 1.469345 |
| C9 | H30 | 1.083657 |
| C10 | H33 | 1.091247 |
| C10 | H32 | 1.086787 |
| C10 | H31 | 1.091536 |
| C11 | H35 | 1.088695 |
| C11 | H34 | 1.090890 |
| C11 | H36 | 1.091312 |
| C12 | C14 | 1.326744 |
| C12 | H37 | 1.083350 |
| C15 | C17 | 1.468818 |
| C15 | H38 | 1.093986 |
| C15 | C16 | 1.505746 |
| C16 | C18 | 1.390632 |
| C16 | C19 | 1.387334 |
| C18 | H39 | 1.084098 |
| C18 | C20 | 1.387111 |
| C19 | C21 | 1.387879 |
| C19 | H40 | 1.082194 |
| C20 | C22 | 1.389395 |
| C21 | H41 | 1.081430 |
| C21 | C22 | 1.384145 |
| C22 | H42 | 1.082400 |
| C23 | C25 | 1.389267 |
| C23 | C24 | 1.386959 |
| C24 | C26 | 1.387701 |
| C24 | H43 | 1.082551 |
| C25 | H44 | 1.082640 |
| C25 | C27 | 1.387681 |
| C26 | H45 | 1.082000 |
| C26 | C28 | 1.387950 |
| C27 | H46 | 1.082027 |
| C27 | C28 | 1.388600 |
| C28 | H47 | 1.081671 |
Solvation input
| CPCM Dielectric | -0.03765469Eh |
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 | -2050.67370550 | Eh |
| Nuclear Repulsion | 2670.15166838 | Eh |
| Electronic Energy | -4720.82537387 | Eh |
| One Electron Energy | -8115.80494129 | Eh |
| Two Electron Energy | 3394.97956742 | Eh |
| Potential Energy | -4095.13328657 | Eh |
| Kinetic Energy | 2044.45958107 | Eh |
| Virial Ratio | 2.00303949 | |
| Dispersion correction | -0.022404606 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.63650 | -7.43558 | -0.79909 |
| y | 25.52410 | -24.43088 | 1.09322 |
| z | -23.70804 | 24.61720 | 0.90915 |
| μ [Debye] | 4.14573 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6737055 | Eh |
| Final Single Point Energy | -2050.6961101 | |
| CPCM Dielectric | -0.03765469 | Eh |
| Nuclear Repulsion | 2670.15166838 | Eh |
| Dispersion correction | -0.022404606 | Eh |
Report data
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