GENERAL INFO
| Title: | Cypermethrin_beta_CONF24_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421777 |
| 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 | 1.721406 |
| Cl2 | C14 | 1.722827 |
| O3 | C15 | 1.423216 |
| O3 | C13 | 1.345336 |
| O4 | C13 | 1.205594 |
| O5 | C20 | 1.365861 |
| O5 | C23 | 1.375319 |
| N6 | C17 | 1.150231 |
| C7 | C10 | 1.508671 |
| C7 | C8 | 1.496442 |
| C7 | C9 | 1.517531 |
| C7 | C11 | 1.509661 |
| C8 | H29 | 1.083959 |
| C8 | C9 | 1.524282 |
| C8 | C12 | 1.467124 |
| C9 | H30 | 1.083599 |
| C9 | C13 | 1.471298 |
| C10 | H32 | 1.091019 |
| C10 | H33 | 1.087149 |
| C10 | H31 | 1.091125 |
| C11 | H34 | 1.091248 |
| C11 | H35 | 1.090749 |
| C11 | H36 | 1.089122 |
| C12 | H37 | 1.082973 |
| C12 | C14 | 1.326844 |
| C15 | C16 | 1.511310 |
| C15 | H38 | 1.094663 |
| C15 | C17 | 1.462785 |
| C16 | C19 | 1.385736 |
| C16 | C18 | 1.389579 |
| C18 | H39 | 1.083143 |
| C18 | C20 | 1.387014 |
| C19 | C21 | 1.388134 |
| C19 | H40 | 1.082252 |
| C20 | C22 | 1.390495 |
| C21 | H41 | 1.081648 |
| C21 | C22 | 1.384602 |
| C22 | H42 | 1.082489 |
| C23 | C24 | 1.386843 |
| C23 | C25 | 1.389955 |
| C24 | H43 | 1.082667 |
| C24 | C26 | 1.388229 |
| C25 | H44 | 1.083319 |
| C25 | C27 | 1.387075 |
| C26 | H45 | 1.082102 |
| C26 | C28 | 1.387467 |
| C27 | H46 | 1.081393 |
| C27 | C28 | 1.388855 |
| C28 | H47 | 1.081679 |
Solvation input
| CPCM Dielectric | -0.03680038Eh |
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 | -2050.67267093 | Eh |
| Nuclear Repulsion | 2894.00841546 | Eh |
| Electronic Energy | -4944.68108638 | Eh |
| One Electron Energy | -8563.27601446 | Eh |
| Two Electron Energy | 3618.59492807 | Eh |
| Potential Energy | -4095.12408710 | Eh |
| Kinetic Energy | 2044.45141617 | Eh |
| Virial Ratio | 2.00304299 | |
| Dispersion correction | -0.027219305 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.56110 | -7.80966 | -1.24856 |
| y | -14.57388 | 13.34221 | -1.23167 |
| z | -10.01929 | 10.30650 | 0.28720 |
| μ [Debye] | 4.51726 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67267093 | Eh |
| Final Single Point Energy | -2050.69989023 | |
| CPCM Dielectric | -0.03680038 | Eh |
| Nuclear Repulsion | 2894.00841546 | Eh |
| Dispersion correction | -0.027219305 | Eh |
Report data
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