GENERAL INFO
| Title: | Cypermethrin_theta_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457779 |
| 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 | 1.722449 |
| Cl2 | C14 | 1.721817 |
| O3 | C15 | 1.419622 |
| O3 | C13 | 1.345050 |
| O4 | C13 | 1.202576 |
| O5 | C20 | 1.363204 |
| O5 | C23 | 1.370342 |
| N6 | C17 | 1.148363 |
| C7 | C9 | 1.519253 |
| C7 | C11 | 1.508569 |
| C7 | C8 | 1.505177 |
| C7 | C10 | 1.509021 |
| C8 | C9 | 1.509193 |
| C8 | H29 | 1.084129 |
| C8 | C12 | 1.468606 |
| C9 | H30 | 1.084749 |
| C9 | C13 | 1.473827 |
| C10 | H32 | 1.092108 |
| C10 | H31 | 1.088335 |
| C10 | H33 | 1.091525 |
| C11 | H35 | 1.091440 |
| C11 | H34 | 1.091767 |
| C11 | H36 | 1.089379 |
| C12 | H37 | 1.083693 |
| C12 | C14 | 1.326901 |
| C15 | H38 | 1.095157 |
| C15 | C17 | 1.463535 |
| C15 | C16 | 1.513508 |
| C16 | C18 | 1.388656 |
| C16 | C19 | 1.386712 |
| C18 | C20 | 1.386467 |
| C18 | H39 | 1.083665 |
| C19 | H40 | 1.082516 |
| C19 | C21 | 1.387759 |
| C20 | C22 | 1.390769 |
| C21 | C22 | 1.385387 |
| C21 | H41 | 1.081950 |
| C22 | H42 | 1.082487 |
| C23 | C24 | 1.389328 |
| C23 | C25 | 1.386897 |
| C24 | C26 | 1.386883 |
| C24 | H43 | 1.083093 |
| C25 | H44 | 1.082880 |
| C25 | C27 | 1.387982 |
| C26 | H45 | 1.082328 |
| C26 | C28 | 1.388839 |
| C27 | H46 | 1.082426 |
| C27 | C28 | 1.387675 |
| C28 | H47 | 1.081967 |
Solvation input
| CPCM Dielectric | -0.03155589Eh |
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 | -2050.68606251 | Eh |
| Nuclear Repulsion | 2707.39955564 | Eh |
| Electronic Energy | -4758.08561815 | Eh |
| One Electron Energy | -8190.14455445 | Eh |
| Two Electron Energy | 3432.05893631 | Eh |
| Potential Energy | -4095.15917247 | Eh |
| Kinetic Energy | 2044.47310996 | Eh |
| Virial Ratio | 2.00303890 | |
| Dispersion correction | -0.024498062 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.95801 | 1.71721 | 0.75920 |
| y | 42.11330 | -40.89475 | 1.21855 |
| z | 4.10036 | -3.17837 | 0.92199 |
| μ [Debye] | 4.33697 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68606251 | Eh |
| Final Single Point Energy | -2050.71056057 | |
| CPCM Dielectric | -0.03155589 | Eh |
| Nuclear Repulsion | 2707.39955564 | Eh |
| Dispersion correction | -0.024498062 | Eh |
Report data
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