GENERAL INFO
| Title: | Cypermethrin_beta_CONF373_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457445 |
| 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 | 1.721617 |
| Cl2 | C14 | 1.722580 |
| O3 | C15 | 1.427737 |
| O3 | C13 | 1.338045 |
| O4 | C13 | 1.205720 |
| O5 | C20 | 1.366542 |
| O5 | C23 | 1.374499 |
| N6 | C17 | 1.149782 |
| C7 | C11 | 1.507775 |
| C7 | C10 | 1.508773 |
| C7 | C9 | 1.513077 |
| C7 | C8 | 1.508395 |
| C8 | C12 | 1.467909 |
| C8 | C9 | 1.509537 |
| C8 | H29 | 1.083020 |
| C9 | H30 | 1.084934 |
| C9 | C13 | 1.477299 |
| C10 | H32 | 1.090850 |
| C10 | H31 | 1.091327 |
| C10 | H33 | 1.088393 |
| C11 | H35 | 1.091056 |
| C11 | H34 | 1.091162 |
| C11 | H36 | 1.089054 |
| C12 | H37 | 1.083506 |
| C12 | C14 | 1.326681 |
| C15 | C16 | 1.508797 |
| C15 | C17 | 1.462818 |
| C15 | H38 | 1.094212 |
| C16 | C18 | 1.386621 |
| C16 | C19 | 1.390195 |
| C18 | C20 | 1.388907 |
| C18 | H39 | 1.082643 |
| C19 | H40 | 1.082996 |
| C19 | C21 | 1.385468 |
| C20 | C22 | 1.387673 |
| C21 | H41 | 1.081476 |
| C21 | C22 | 1.386829 |
| C22 | H42 | 1.082351 |
| C23 | C24 | 1.389595 |
| C23 | C25 | 1.387059 |
| C24 | C26 | 1.387533 |
| C24 | H43 | 1.082701 |
| C25 | H44 | 1.082463 |
| C25 | C27 | 1.387640 |
| C26 | C28 | 1.388699 |
| C26 | H45 | 1.081982 |
| C27 | C28 | 1.387729 |
| C27 | H46 | 1.082036 |
| C28 | H47 | 1.081637 |
Solvation input
| CPCM Dielectric | -0.03764851Eh |
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 | -2050.67040981 | Eh |
| Nuclear Repulsion | 2757.24302606 | Eh |
| Electronic Energy | -4807.91343587 | Eh |
| One Electron Energy | -8289.64866733 | Eh |
| Two Electron Energy | 3481.73523145 | Eh |
| Potential Energy | -4095.13329757 | Eh |
| Kinetic Energy | 2044.46288776 | Eh |
| Virial Ratio | 2.00303626 | |
| Dispersion correction | -0.025537934 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.00834 | 0.33284 | -1.67550 |
| y | 39.10367 | -37.53521 | 1.56846 |
| z | 1.53698 | -1.98547 | -0.44849 |
| μ [Debye] | 5.94395 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67040981 | Eh |
| Final Single Point Energy | -2050.69594775 | |
| CPCM Dielectric | -0.03764851 | Eh |
| Nuclear Repulsion | 2757.24302606 | Eh |
| Dispersion correction | -0.025537934 | Eh |
Report data
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