GENERAL INFO
| Title: | Cypermethrin_zeta_CONF123_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421129 |
| 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 | 1.721869 |
| Cl2 | C14 | 1.721873 |
| O3 | C13 | 1.338722 |
| O3 | C15 | 1.427278 |
| O4 | C13 | 1.205070 |
| O5 | C20 | 1.359189 |
| O5 | C23 | 1.371921 |
| N6 | C17 | 1.148460 |
| C7 | C11 | 1.510247 |
| C7 | C10 | 1.510008 |
| C7 | C8 | 1.501432 |
| C7 | C9 | 1.515409 |
| C8 | C12 | 1.467837 |
| C8 | H29 | 1.083516 |
| C8 | C9 | 1.519454 |
| C9 | H30 | 1.084399 |
| C9 | C13 | 1.473493 |
| C10 | H32 | 1.091829 |
| C10 | H31 | 1.091523 |
| C10 | H33 | 1.087256 |
| C11 | H36 | 1.089393 |
| C11 | H34 | 1.091787 |
| C11 | H35 | 1.091518 |
| C12 | C14 | 1.327263 |
| C12 | H37 | 1.084005 |
| C15 | H38 | 1.093333 |
| C15 | C17 | 1.464265 |
| C15 | C16 | 1.508170 |
| C16 | C18 | 1.392397 |
| C16 | C19 | 1.386781 |
| C18 | C20 | 1.387509 |
| C18 | H39 | 1.083654 |
| C19 | H40 | 1.081977 |
| C19 | C21 | 1.388966 |
| C20 | C22 | 1.392379 |
| C21 | H41 | 1.082002 |
| C21 | C22 | 1.382487 |
| C22 | H42 | 1.083129 |
| C23 | C25 | 1.386018 |
| C23 | C24 | 1.388913 |
| C24 | H43 | 1.083392 |
| C24 | C26 | 1.387163 |
| C25 | H44 | 1.082775 |
| C25 | C27 | 1.388066 |
| C26 | H45 | 1.082165 |
| C26 | C28 | 1.388703 |
| C27 | H46 | 1.082340 |
| C27 | C28 | 1.387160 |
| C28 | H47 | 1.082071 |
Solvation input
| CPCM Dielectric | -0.03010557Eh |
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 | -2050.68383212 | Eh |
| Nuclear Repulsion | 2832.62433673 | Eh |
| Electronic Energy | -4883.30816884 | Eh |
| One Electron Energy | -8440.39675590 | Eh |
| Two Electron Energy | 3557.08858706 | Eh |
| Potential Energy | -4095.14740513 | Eh |
| Kinetic Energy | 2044.46357302 | Eh |
| Virial Ratio | 2.00304249 | |
| Dispersion correction | -0.025328650 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.53038 | -13.92074 | -0.39036 |
| y | 6.84711 | -5.95453 | 0.89258 |
| z | -12.08709 | 12.73144 | 0.64435 |
| μ [Debye] | 2.96886 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68383212 | Eh |
| Final Single Point Energy | -2050.70916077 | |
| CPCM Dielectric | -0.03010557 | Eh |
| Nuclear Repulsion | 2832.62433673 | Eh |
| Dispersion correction | -0.025328650 | Eh |
Report data
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