GENERAL INFO
| Title: | Cypermethrin_zeta_CONF286_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458124 |
| 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 | 1.721197 |
| Cl2 | C14 | 1.722960 |
| O3 | C15 | 1.419368 |
| O3 | C13 | 1.343113 |
| O4 | C13 | 1.204688 |
| O5 | C23 | 1.371831 |
| O5 | C20 | 1.361544 |
| N6 | C17 | 1.148755 |
| C7 | C8 | 1.502119 |
| C7 | C11 | 1.509406 |
| C7 | C9 | 1.517700 |
| C7 | C10 | 1.508533 |
| C8 | C12 | 1.468282 |
| C8 | H29 | 1.084110 |
| C8 | C9 | 1.514733 |
| C9 | H30 | 1.084238 |
| C9 | C13 | 1.472989 |
| C10 | H32 | 1.091621 |
| C10 | H31 | 1.092144 |
| C10 | H33 | 1.088136 |
| C11 | H34 | 1.089297 |
| C11 | H36 | 1.091448 |
| C11 | H35 | 1.091575 |
| C12 | C14 | 1.327289 |
| C12 | H37 | 1.083794 |
| C15 | C16 | 1.508094 |
| C15 | H38 | 1.094466 |
| C15 | C17 | 1.469317 |
| C16 | C18 | 1.389555 |
| C16 | C19 | 1.387314 |
| C18 | C20 | 1.386732 |
| C18 | H39 | 1.083960 |
| C19 | C21 | 1.387607 |
| C19 | H40 | 1.082574 |
| C20 | C22 | 1.391991 |
| C21 | H41 | 1.081920 |
| C21 | C22 | 1.384911 |
| C22 | H42 | 1.082282 |
| C23 | C24 | 1.386234 |
| C23 | C25 | 1.389260 |
| C24 | C26 | 1.388277 |
| C24 | H43 | 1.082887 |
| C25 | C27 | 1.386833 |
| C25 | H44 | 1.083229 |
| C26 | C28 | 1.387641 |
| C26 | H45 | 1.082388 |
| C27 | H46 | 1.082464 |
| C27 | C28 | 1.389097 |
| C28 | H47 | 1.081959 |
Solvation input
| CPCM Dielectric | -0.03365725Eh |
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 | -2050.68759443 | Eh |
| Nuclear Repulsion | 2621.06172739 | Eh |
| Electronic Energy | -4671.74932181 | Eh |
| One Electron Energy | -8017.69949630 | Eh |
| Two Electron Energy | 3345.95017449 | Eh |
| Potential Energy | -4095.14787348 | Eh |
| Kinetic Energy | 2044.46027905 | Eh |
| Virial Ratio | 2.00304595 | |
| Dispersion correction | -0.022071095 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.68167 | -17.36668 | 0.31500 |
| y | -23.54201 | 22.56887 | -0.97314 |
| z | 29.46404 | -25.93420 | 3.52984 |
| μ [Debye] | 9.34123 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68759443 | Eh |
| Final Single Point Energy | -2050.70966552 | |
| CPCM Dielectric | -0.03365725 | Eh |
| Nuclear Repulsion | 2621.06172739 | Eh |
| Dispersion correction | -0.022071095 | Eh |
Report data
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