GENERAL INFO
| Title: | Cypermethrin_zeta_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421010 |
| 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 | 1.721403 |
| Cl2 | C14 | 1.721645 |
| O3 | C15 | 1.423334 |
| O3 | C13 | 1.340705 |
| O4 | C13 | 1.204080 |
| O5 | C20 | 1.364304 |
| O5 | C23 | 1.372383 |
| N6 | C17 | 1.149304 |
| C7 | C10 | 1.508242 |
| C7 | C8 | 1.501091 |
| C7 | C11 | 1.509301 |
| C7 | C9 | 1.518273 |
| C8 | H29 | 1.084487 |
| C8 | C12 | 1.470146 |
| C8 | C9 | 1.514404 |
| C9 | H30 | 1.084361 |
| C9 | C13 | 1.473519 |
| C10 | H31 | 1.087750 |
| C10 | H33 | 1.091466 |
| C10 | H32 | 1.091746 |
| C11 | H34 | 1.091569 |
| C11 | H36 | 1.089543 |
| C11 | H35 | 1.091333 |
| C12 | H37 | 1.083755 |
| C12 | C14 | 1.327010 |
| C15 | C16 | 1.511455 |
| C15 | H38 | 1.092473 |
| C15 | C17 | 1.468049 |
| C16 | C19 | 1.389886 |
| C16 | C18 | 1.390300 |
| C18 | C20 | 1.387087 |
| C18 | H39 | 1.081137 |
| C19 | C21 | 1.387493 |
| C19 | H40 | 1.082765 |
| C20 | C22 | 1.388303 |
| C21 | H41 | 1.081944 |
| C21 | C22 | 1.385181 |
| C22 | H42 | 1.082711 |
| C23 | C24 | 1.390357 |
| C23 | C25 | 1.386088 |
| C24 | H43 | 1.083051 |
| C24 | C26 | 1.386683 |
| C25 | C27 | 1.388549 |
| C25 | H44 | 1.082823 |
| C26 | H45 | 1.082804 |
| C26 | C28 | 1.389305 |
| C27 | H46 | 1.082346 |
| C27 | C28 | 1.387493 |
| C28 | H47 | 1.081741 |
Solvation input
| CPCM Dielectric | -0.03368517Eh |
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 | -2050.68222932 | Eh |
| Nuclear Repulsion | 2879.65242168 | Eh |
| Electronic Energy | -4930.33465100 | Eh |
| One Electron Energy | -8535.21865901 | Eh |
| Two Electron Energy | 3604.88400801 | Eh |
| Potential Energy | -4095.14873555 | Eh |
| Kinetic Energy | 2044.46650623 | Eh |
| Virial Ratio | 2.00304027 | |
| Dispersion correction | -0.027230666 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.29262 | -16.01334 | 0.27927 |
| y | 7.79332 | -6.70306 | 1.09026 |
| z | -2.38228 | 5.06270 | 2.68042 |
| μ [Debye] | 7.38930 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68222932 | Eh |
| Final Single Point Energy | -2050.70945998 | |
| CPCM Dielectric | -0.03368517 | Eh |
| Nuclear Repulsion | 2879.65242168 | Eh |
| Dispersion correction | -0.027230666 | Eh |
Report data
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