GENERAL INFO
| Title: | Cypermethrin_zeta_CONF165_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421098 |
| 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 | 1.722384 |
| Cl2 | C14 | 1.722628 |
| O3 | C15 | 1.422087 |
| O3 | C13 | 1.339567 |
| O4 | C13 | 1.204853 |
| O5 | C23 | 1.369087 |
| O5 | C20 | 1.361680 |
| N6 | C17 | 1.148157 |
| C7 | C9 | 1.515479 |
| C7 | C8 | 1.498907 |
| C7 | C11 | 1.510855 |
| C7 | C10 | 1.510266 |
| C8 | C9 | 1.524297 |
| C8 | C12 | 1.467128 |
| C8 | H29 | 1.083275 |
| C9 | H30 | 1.084069 |
| C9 | C13 | 1.473734 |
| C10 | H32 | 1.091263 |
| C10 | H31 | 1.091523 |
| C10 | H33 | 1.087001 |
| C11 | H34 | 1.091546 |
| C11 | H36 | 1.089349 |
| C11 | H35 | 1.091245 |
| C12 | C14 | 1.327273 |
| C12 | H37 | 1.083372 |
| C15 | C16 | 1.510124 |
| C15 | H38 | 1.094638 |
| C15 | C17 | 1.464203 |
| C16 | C19 | 1.390331 |
| C16 | C18 | 1.385659 |
| C18 | H39 | 1.083063 |
| C18 | C20 | 1.389596 |
| C19 | H40 | 1.083089 |
| C19 | C21 | 1.385318 |
| C20 | C22 | 1.387753 |
| C21 | H41 | 1.081943 |
| C21 | C22 | 1.386780 |
| C22 | H42 | 1.082788 |
| C23 | C25 | 1.387896 |
| C23 | C24 | 1.390193 |
| C24 | C26 | 1.387759 |
| C24 | H43 | 1.083057 |
| C25 | C27 | 1.387487 |
| C25 | H44 | 1.083141 |
| C26 | H45 | 1.082576 |
| C26 | C28 | 1.388484 |
| C27 | H46 | 1.082493 |
| C27 | C28 | 1.388080 |
| C28 | H47 | 1.082099 |
Solvation input
| CPCM Dielectric | -0.03120277Eh |
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 | -2050.68359862 | Eh |
| Nuclear Repulsion | 2774.99577175 | Eh |
| Electronic Energy | -4825.67937037 | Eh |
| One Electron Energy | -8325.23303943 | Eh |
| Two Electron Energy | 3499.55366906 | Eh |
| Potential Energy | -4095.15434257 | Eh |
| Kinetic Energy | 2044.47074395 | Eh |
| Virial Ratio | 2.00303886 | |
| Dispersion correction | -0.024915473 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.17915 | -6.52978 | -1.35064 |
| y | -2.36216 | 3.04716 | 0.68500 |
| z | 28.89337 | -27.83350 | 1.05986 |
| μ [Debye] | 4.69838 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68359862 | Eh |
| Final Single Point Energy | -2050.70851409 | |
| CPCM Dielectric | -0.03120277 | Eh |
| Nuclear Repulsion | 2774.99577175 | Eh |
| Dispersion correction | -0.024915473 | Eh |
Report data
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