GENERAL INFO
| Title: | Cypermethrin_beta_CONF223_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457224 |
| 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 | 1.720947 |
| Cl2 | C14 | 1.723476 |
| O3 | C15 | 1.426565 |
| O3 | C13 | 1.338801 |
| O4 | C13 | 1.205013 |
| O5 | C23 | 1.368422 |
| O5 | C20 | 1.361145 |
| N6 | C17 | 1.147977 |
| C7 | C11 | 1.509956 |
| C7 | C10 | 1.509821 |
| C7 | C8 | 1.502496 |
| C7 | C9 | 1.516271 |
| C8 | C12 | 1.468700 |
| C8 | H29 | 1.083558 |
| C8 | C9 | 1.518846 |
| C9 | C13 | 1.473815 |
| C9 | H30 | 1.084354 |
| C10 | H31 | 1.091822 |
| C10 | H32 | 1.091614 |
| C10 | H33 | 1.087063 |
| C11 | H35 | 1.091429 |
| C11 | H36 | 1.089239 |
| C11 | H34 | 1.091598 |
| C12 | H37 | 1.083676 |
| C12 | C14 | 1.326867 |
| C15 | C16 | 1.510769 |
| C15 | C17 | 1.464402 |
| C15 | H38 | 1.094423 |
| C16 | C18 | 1.387402 |
| C16 | C19 | 1.390224 |
| C18 | C20 | 1.389302 |
| C18 | H39 | 1.082740 |
| C19 | H40 | 1.083290 |
| C19 | C21 | 1.385680 |
| C20 | C22 | 1.388329 |
| C21 | H41 | 1.081954 |
| C21 | C22 | 1.386004 |
| C22 | H42 | 1.082791 |
| C23 | C25 | 1.388194 |
| C23 | C24 | 1.390154 |
| C24 | C26 | 1.387974 |
| C24 | H43 | 1.082864 |
| C25 | H44 | 1.083165 |
| C25 | C27 | 1.387100 |
| C26 | C28 | 1.388332 |
| C26 | H45 | 1.082535 |
| C27 | H46 | 1.082454 |
| C27 | C28 | 1.388207 |
| C28 | H47 | 1.082140 |
Solvation input
| CPCM Dielectric | -0.03100763Eh |
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 | -2050.68363324 | Eh |
| Nuclear Repulsion | 2741.51811712 | Eh |
| Electronic Energy | -4792.20175036 | Eh |
| One Electron Energy | -8258.14850700 | Eh |
| Two Electron Energy | 3465.94675665 | Eh |
| Potential Energy | -4095.14612710 | Eh |
| Kinetic Energy | 2044.46249386 | Eh |
| Virial Ratio | 2.00304292 | |
| Dispersion correction | -0.025093796 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.48575 | -8.62384 | -1.13809 |
| y | 35.52553 | -34.11778 | 1.40775 |
| z | -10.66929 | 9.42223 | -1.24706 |
| μ [Debye] | 5.58743 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68363324 | Eh |
| Final Single Point Energy | -2050.70872704 | |
| CPCM Dielectric | -0.03100763 | Eh |
| Nuclear Repulsion | 2741.51811712 | Eh |
| Dispersion correction | -0.025093796 | Eh |
Report data
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