GENERAL INFO
| Title: | Cypermethrin_zeta_CONF94_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420970 |
| 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 | 1.721393 |
| Cl2 | C14 | 1.722559 |
| O3 | C13 | 1.344079 |
| O3 | C15 | 1.425433 |
| O4 | C13 | 1.203983 |
| O5 | C20 | 1.361577 |
| O5 | C23 | 1.371346 |
| N6 | C17 | 1.148536 |
| C7 | C10 | 1.509336 |
| C7 | C8 | 1.499427 |
| C7 | C11 | 1.510411 |
| C7 | C9 | 1.516091 |
| C8 | H29 | 1.084075 |
| C8 | C12 | 1.467072 |
| C8 | C9 | 1.521014 |
| C9 | H30 | 1.083924 |
| C9 | C13 | 1.472379 |
| C10 | H33 | 1.087207 |
| C10 | H31 | 1.091620 |
| C10 | H32 | 1.091708 |
| C11 | H35 | 1.089381 |
| C11 | H36 | 1.091632 |
| C11 | H34 | 1.091403 |
| C12 | C14 | 1.326971 |
| C12 | H37 | 1.083558 |
| C15 | C17 | 1.464412 |
| C15 | C16 | 1.508004 |
| C15 | H38 | 1.094032 |
| C16 | C19 | 1.386889 |
| C16 | C18 | 1.390937 |
| C18 | C20 | 1.386603 |
| C18 | H39 | 1.084163 |
| C19 | C21 | 1.388441 |
| C19 | H40 | 1.082166 |
| C20 | C22 | 1.390425 |
| C21 | H41 | 1.081921 |
| C21 | C22 | 1.384147 |
| C22 | H42 | 1.082790 |
| C23 | C25 | 1.389816 |
| C23 | C24 | 1.386397 |
| C24 | C26 | 1.388292 |
| C24 | H43 | 1.082990 |
| C25 | H44 | 1.083310 |
| C25 | C27 | 1.386946 |
| C26 | C28 | 1.387719 |
| C26 | H45 | 1.082508 |
| C27 | C28 | 1.389231 |
| C27 | H46 | 1.082557 |
| C28 | H47 | 1.082039 |
Solvation input
| CPCM Dielectric | -0.03001496Eh |
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 | -2050.68678425 | Eh |
| Nuclear Repulsion | 2690.05544152 | Eh |
| Electronic Energy | -4740.74222577 | Eh |
| One Electron Energy | -8155.63382374 | Eh |
| Two Electron Energy | 3414.89159797 | Eh |
| Potential Energy | -4095.15648356 | Eh |
| Kinetic Energy | 2044.46969931 | Eh |
| Virial Ratio | 2.00304093 | |
| Dispersion correction | -0.023120737 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.56832 | -9.62113 | -0.05281 |
| y | -27.78905 | 27.66617 | -0.12288 |
| z | 24.04562 | -22.26798 | 1.77765 |
| μ [Debye] | 4.53119 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68678425 | Eh |
| Final Single Point Energy | -2050.70990499 | |
| CPCM Dielectric | -0.03001496 | Eh |
| Nuclear Repulsion | 2690.05544152 | Eh |
| Dispersion correction | -0.023120737 | Eh |
Report data
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