GENERAL INFO
| Title: | Cypermethrin_zeta_CONF190_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458098 |
| 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 | 1.722589 |
| Cl2 | C14 | 1.722555 |
| O3 | C15 | 1.420500 |
| O3 | C13 | 1.339623 |
| O4 | C13 | 1.204698 |
| O5 | C20 | 1.361004 |
| O5 | C23 | 1.369662 |
| N6 | C17 | 1.148250 |
| C7 | C9 | 1.515208 |
| C7 | C8 | 1.499712 |
| C7 | C11 | 1.510899 |
| C7 | C10 | 1.510457 |
| C8 | C9 | 1.524688 |
| C8 | C12 | 1.466830 |
| C8 | H29 | 1.083181 |
| C9 | H30 | 1.084151 |
| C9 | C13 | 1.473152 |
| C10 | H32 | 1.091621 |
| C10 | H31 | 1.091599 |
| C10 | H33 | 1.087128 |
| C11 | H34 | 1.091562 |
| C11 | H36 | 1.089589 |
| C11 | H35 | 1.091366 |
| C12 | C14 | 1.327132 |
| C12 | H37 | 1.083286 |
| C15 | C16 | 1.511271 |
| C15 | H38 | 1.094680 |
| C15 | C17 | 1.464237 |
| C16 | C19 | 1.389737 |
| C16 | C18 | 1.386737 |
| C18 | H39 | 1.083193 |
| C18 | C20 | 1.390191 |
| C19 | H40 | 1.082646 |
| C19 | C21 | 1.385589 |
| C20 | C22 | 1.388494 |
| C21 | H41 | 1.081945 |
| C21 | C22 | 1.385910 |
| C22 | H42 | 1.082702 |
| C23 | C25 | 1.386957 |
| C23 | C24 | 1.389427 |
| C24 | H43 | 1.082999 |
| C24 | C26 | 1.387292 |
| C25 | H44 | 1.082770 |
| C25 | C27 | 1.387513 |
| C26 | H45 | 1.082232 |
| C26 | C28 | 1.388498 |
| C27 | H46 | 1.082273 |
| C27 | C28 | 1.387534 |
| C28 | H47 | 1.082014 |
Solvation input
| CPCM Dielectric | -0.03156886Eh |
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 | -2050.68389070 | Eh |
| Nuclear Repulsion | 2760.69778662 | Eh |
| Electronic Energy | -4811.38167732 | Eh |
| One Electron Energy | -8296.58878129 | Eh |
| Two Electron Energy | 3485.20710397 | Eh |
| Potential Energy | -4095.15810206 | Eh |
| Kinetic Energy | 2044.47421136 | Eh |
| Virial Ratio | 2.00303730 | |
| Dispersion correction | -0.024683442 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.26223 | -8.50021 | -1.23798 |
| y | -2.95592 | 3.65362 | 0.69770 |
| z | 28.31176 | -27.24308 | 1.06868 |
| μ [Debye] | 4.51945 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6838907 | Eh |
| Final Single Point Energy | -2050.70857414 | |
| CPCM Dielectric | -0.03156886 | Eh |
| Nuclear Repulsion | 2760.69778662 | Eh |
| Dispersion correction | -0.024683442 | Eh |
Report data
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