GENERAL INFO
| Title: | Cypermethrin_zeta_CONF279_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458122 |
| 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 | 1.719457 |
| Cl2 | C14 | 1.720892 |
| O3 | C15 | 1.418436 |
| O3 | C13 | 1.346053 |
| O4 | C13 | 1.203146 |
| O5 | C23 | 1.367892 |
| O5 | C20 | 1.361945 |
| N6 | C17 | 1.148549 |
| C7 | C11 | 1.508647 |
| C7 | C8 | 1.492226 |
| C7 | C9 | 1.526755 |
| C7 | C10 | 1.507883 |
| C8 | C12 | 1.479697 |
| C8 | H29 | 1.087812 |
| C8 | C9 | 1.504877 |
| C9 | H30 | 1.084225 |
| C9 | C13 | 1.470219 |
| C10 | H33 | 1.092060 |
| C10 | H32 | 1.088547 |
| C10 | H31 | 1.091963 |
| C11 | H36 | 1.090490 |
| C11 | H34 | 1.091985 |
| C11 | H35 | 1.091404 |
| C12 | H37 | 1.084268 |
| C12 | C14 | 1.324952 |
| C15 | H38 | 1.095280 |
| C15 | C17 | 1.464480 |
| C15 | C16 | 1.513795 |
| C16 | C19 | 1.386760 |
| C16 | C18 | 1.388120 |
| C18 | H39 | 1.083508 |
| C18 | C20 | 1.386811 |
| C19 | H40 | 1.082645 |
| C19 | C21 | 1.387780 |
| C20 | C22 | 1.390541 |
| C21 | C22 | 1.386448 |
| C21 | H41 | 1.082064 |
| C22 | H42 | 1.082462 |
| C23 | C24 | 1.389369 |
| C23 | C25 | 1.388067 |
| C24 | H43 | 1.082852 |
| C24 | C26 | 1.387960 |
| C25 | H44 | 1.082937 |
| C25 | C27 | 1.386900 |
| C26 | H45 | 1.082436 |
| C26 | C28 | 1.388397 |
| C27 | H46 | 1.082444 |
| C27 | C28 | 1.388143 |
| C28 | H47 | 1.082023 |
Solvation input
| CPCM Dielectric | -0.03067414Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68374216 | Eh |
| Nuclear Repulsion | 2750.31404665 | Eh |
| Electronic Energy | -4800.99778881 | Eh |
| One Electron Energy | -8276.20695576 | Eh |
| Two Electron Energy | 3475.20916696 | Eh |
| Potential Energy | -4095.16059691 | Eh |
| Kinetic Energy | 2044.47685475 | Eh |
| Virial Ratio | 2.00303593 | |
| Dispersion correction | -0.025316043 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.98906 | 4.78432 | -1.20474 |
| y | -40.18166 | 39.13002 | -1.05164 |
| z | 18.35900 | -16.49661 | 1.86239 |
| μ [Debye] | 6.23950 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68374216 | Eh |
| Final Single Point Energy | -2050.7090582 | |
| CPCM Dielectric | -0.03067414 | Eh |
| Nuclear Repulsion | 2750.31404665 | Eh |
| Dispersion correction | -0.025316043 | Eh |
Report data
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