GENERAL INFO
| Title: | Cypermethrin_zeta_CONF183_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458093 |
| 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 | 1.722073 |
| Cl2 | C14 | 1.722412 |
| O3 | C15 | 1.423590 |
| O3 | C13 | 1.339679 |
| O4 | C13 | 1.205119 |
| O5 | C23 | 1.369080 |
| O5 | C20 | 1.362582 |
| N6 | C17 | 1.148233 |
| C7 | C9 | 1.515333 |
| C7 | C8 | 1.497531 |
| C7 | C11 | 1.510867 |
| C7 | C10 | 1.510253 |
| C8 | C9 | 1.525935 |
| C8 | C12 | 1.467910 |
| C8 | H29 | 1.083372 |
| C9 | C13 | 1.473534 |
| C9 | H30 | 1.084054 |
| C10 | H31 | 1.091569 |
| C10 | H32 | 1.091352 |
| C10 | H33 | 1.086997 |
| C11 | H35 | 1.091227 |
| C11 | H34 | 1.091488 |
| C11 | H36 | 1.089569 |
| C12 | C14 | 1.327670 |
| C12 | H37 | 1.083485 |
| C15 | C16 | 1.509771 |
| C15 | C17 | 1.463869 |
| C15 | H38 | 1.094415 |
| C16 | C19 | 1.390561 |
| C16 | C18 | 1.385836 |
| C18 | H39 | 1.083035 |
| C18 | C20 | 1.389750 |
| C19 | H40 | 1.083310 |
| C19 | C21 | 1.385158 |
| C20 | C22 | 1.387521 |
| C21 | H41 | 1.081968 |
| C21 | C22 | 1.387137 |
| C22 | H42 | 1.082781 |
| C23 | C25 | 1.388159 |
| C23 | C24 | 1.390135 |
| C24 | C26 | 1.387770 |
| C24 | H43 | 1.082943 |
| C25 | H44 | 1.083150 |
| C25 | C27 | 1.387274 |
| C26 | C28 | 1.388221 |
| C26 | H45 | 1.082576 |
| C27 | C28 | 1.388147 |
| C27 | H46 | 1.082536 |
| C28 | H47 | 1.082101 |
Solvation input
| CPCM Dielectric | -0.03100698Eh |
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 | -2050.68353342 | Eh |
| Nuclear Repulsion | 2798.57090935 | Eh |
| Electronic Energy | -4849.25444277 | Eh |
| One Electron Energy | -8372.42622690 | Eh |
| Two Electron Energy | 3523.17178414 | Eh |
| Potential Energy | -4095.14842387 | Eh |
| Kinetic Energy | 2044.46489045 | Eh |
| Virial Ratio | 2.00304170 | |
| Dispersion correction | -0.025349307 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.94688 | -6.32920 | -1.38232 |
| y | 0.72897 | 0.04004 | 0.76901 |
| z | 27.14035 | -26.25776 | 0.88260 |
| μ [Debye] | 4.60421 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68353342 | Eh |
| Final Single Point Energy | -2050.70888273 | |
| CPCM Dielectric | -0.03100698 | Eh |
| Nuclear Repulsion | 2798.57090935 | Eh |
| Dispersion correction | -0.025349307 | Eh |
Report data
This HTML file
