GENERAL INFO
| Title: | Cypermethrin_beta_CONF153_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457364 |
| 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 | 1.719346 |
| Cl2 | C14 | 1.718364 |
| O3 | C15 | 1.418264 |
| O3 | C13 | 1.347097 |
| O4 | C13 | 1.205886 |
| O5 | C20 | 1.369104 |
| O5 | C23 | 1.375108 |
| N6 | C17 | 1.149972 |
| C7 | C10 | 1.507581 |
| C7 | C11 | 1.508857 |
| C7 | C9 | 1.523020 |
| C7 | C8 | 1.486068 |
| C8 | C9 | 1.518419 |
| C8 | H29 | 1.086968 |
| C8 | C12 | 1.478008 |
| C9 | C13 | 1.467888 |
| C9 | H30 | 1.083459 |
| C10 | H31 | 1.091004 |
| C10 | H33 | 1.090741 |
| C10 | H32 | 1.087382 |
| C11 | H34 | 1.091367 |
| C11 | H36 | 1.090052 |
| C11 | H35 | 1.090794 |
| C12 | H37 | 1.083339 |
| C12 | C14 | 1.325272 |
| C15 | H38 | 1.095276 |
| C15 | C17 | 1.463678 |
| C15 | C16 | 1.513329 |
| C16 | C19 | 1.389949 |
| C16 | C18 | 1.385624 |
| C18 | C20 | 1.389072 |
| C18 | H39 | 1.083618 |
| C19 | H40 | 1.081853 |
| C19 | C21 | 1.385950 |
| C20 | C22 | 1.386085 |
| C21 | C22 | 1.387424 |
| C21 | H41 | 1.081606 |
| C22 | H42 | 1.082313 |
| C23 | C25 | 1.389399 |
| C23 | C24 | 1.386740 |
| C24 | C26 | 1.388282 |
| C24 | H43 | 1.082572 |
| C25 | C27 | 1.387347 |
| C25 | H44 | 1.082813 |
| C26 | C28 | 1.388019 |
| C26 | H45 | 1.082084 |
| C27 | C28 | 1.388915 |
| C27 | H46 | 1.082085 |
| C28 | H47 | 1.081656 |
Solvation input
| CPCM Dielectric | -0.03660929Eh |
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 | -2050.67041098 | Eh |
| Nuclear Repulsion | 2774.20675504 | Eh |
| Electronic Energy | -4824.87716602 | Eh |
| One Electron Energy | -8324.28053409 | Eh |
| Two Electron Energy | 3499.40336807 | Eh |
| Potential Energy | -4095.14343515 | Eh |
| Kinetic Energy | 2044.47302417 | Eh |
| Virial Ratio | 2.00303129 | |
| Dispersion correction | -0.025338603 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.92134 | -9.01100 | -1.08967 |
| y | -0.10850 | -1.05718 | -1.16568 |
| z | 26.44527 | -25.85584 | 0.58943 |
| μ [Debye] | 4.32376 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67041098 | Eh |
| Final Single Point Energy | -2050.69574959 | |
| CPCM Dielectric | -0.03660929 | Eh |
| Nuclear Repulsion | 2774.20675504 | Eh |
| Dispersion correction | -0.025338603 | Eh |
Report data
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