GENERAL INFO
| Title: | Cypermethrin_zeta_CONF167_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421096 |
| 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 | 1.721790 |
| Cl2 | C14 | 1.722241 |
| O3 | C15 | 1.423297 |
| O3 | C13 | 1.339662 |
| O4 | C13 | 1.205008 |
| O5 | C23 | 1.368924 |
| O5 | C20 | 1.362732 |
| N6 | C17 | 1.148269 |
| C7 | C9 | 1.515773 |
| C7 | C8 | 1.497344 |
| C7 | C11 | 1.510777 |
| C7 | C10 | 1.509804 |
| C8 | C9 | 1.525397 |
| C8 | C12 | 1.467806 |
| C8 | H29 | 1.083333 |
| C9 | H30 | 1.084048 |
| C9 | C13 | 1.473601 |
| C10 | H33 | 1.091522 |
| C10 | H31 | 1.091524 |
| C10 | H32 | 1.087275 |
| C11 | H35 | 1.091252 |
| C11 | H34 | 1.091582 |
| C11 | H36 | 1.089558 |
| C12 | C14 | 1.327237 |
| C12 | H37 | 1.083283 |
| C15 | C16 | 1.510167 |
| C15 | C17 | 1.463973 |
| C15 | H38 | 1.094529 |
| C16 | C19 | 1.390763 |
| C16 | C18 | 1.385651 |
| C18 | H39 | 1.083058 |
| C18 | C20 | 1.389688 |
| C19 | H40 | 1.083139 |
| C19 | C21 | 1.385236 |
| C20 | C22 | 1.387284 |
| C21 | H41 | 1.081952 |
| C21 | C22 | 1.387238 |
| C22 | H42 | 1.082784 |
| C23 | C24 | 1.388046 |
| C23 | C25 | 1.390100 |
| C24 | H43 | 1.083058 |
| C24 | C26 | 1.387329 |
| C25 | C27 | 1.387695 |
| C25 | H44 | 1.082968 |
| C26 | C28 | 1.388177 |
| C26 | H45 | 1.082517 |
| C27 | H46 | 1.082481 |
| C27 | C28 | 1.388253 |
| C28 | H47 | 1.082036 |
Solvation input
| CPCM Dielectric | -0.03109790Eh |
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 | -2050.68345856 | Eh |
| Nuclear Repulsion | 2796.36746907 | Eh |
| Electronic Energy | -4847.05092763 | Eh |
| One Electron Energy | -8368.02944716 | Eh |
| Two Electron Energy | 3520.97851953 | Eh |
| Potential Energy | -4095.15352724 | Eh |
| Kinetic Energy | 2044.47006867 | Eh |
| Virial Ratio | 2.00303912 | |
| Dispersion correction | -0.025367409 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.53572 | -4.99060 | -1.45488 |
| y | 1.08427 | -0.32688 | 0.75739 |
| z | 28.14597 | -27.24142 | 0.90455 |
| μ [Debye] | 4.76104 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68345856 | Eh |
| Final Single Point Energy | -2050.70882597 | |
| CPCM Dielectric | -0.0310979 | Eh |
| Nuclear Repulsion | 2796.36746907 | Eh |
| Dispersion correction | -0.025367409 | Eh |
Report data
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