GENERAL INFO
| Title: | Cypermethrin_zeta_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458078 |
| 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 | 1.720401 |
| Cl2 | C14 | 1.722657 |
| O3 | C13 | 1.340589 |
| O3 | C15 | 1.418372 |
| O4 | C13 | 1.203742 |
| O5 | C23 | 1.376174 |
| O5 | C20 | 1.359149 |
| N6 | C17 | 1.148323 |
| C7 | C8 | 1.503857 |
| C7 | C11 | 1.508930 |
| C7 | C9 | 1.516387 |
| C7 | C10 | 1.508284 |
| C8 | H29 | 1.083699 |
| C8 | C12 | 1.470220 |
| C8 | C9 | 1.512427 |
| C9 | C13 | 1.475444 |
| C9 | H30 | 1.084819 |
| C10 | H31 | 1.088179 |
| C10 | H32 | 1.091811 |
| C10 | H33 | 1.091493 |
| C11 | H36 | 1.091636 |
| C11 | H34 | 1.091493 |
| C11 | H35 | 1.089506 |
| C12 | C14 | 1.326702 |
| C12 | H37 | 1.083791 |
| C15 | C17 | 1.464744 |
| C15 | H38 | 1.095226 |
| C15 | C16 | 1.513666 |
| C16 | C18 | 1.390821 |
| C16 | C19 | 1.384741 |
| C18 | C20 | 1.387933 |
| C18 | H39 | 1.082719 |
| C19 | H40 | 1.082751 |
| C19 | C21 | 1.389509 |
| C20 | C22 | 1.392888 |
| C21 | H41 | 1.082115 |
| C21 | C22 | 1.382887 |
| C22 | H42 | 1.082836 |
| C23 | C24 | 1.386813 |
| C23 | C25 | 1.386771 |
| C24 | C26 | 1.388298 |
| C24 | H43 | 1.083400 |
| C25 | C27 | 1.388088 |
| C25 | H44 | 1.083562 |
| C26 | C28 | 1.388972 |
| C26 | H45 | 1.082815 |
| C27 | C28 | 1.389403 |
| C27 | H46 | 1.082723 |
| C28 | H47 | 1.081989 |
Solvation input
| CPCM Dielectric | -0.03198138Eh |
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 | -2050.68431139 | Eh |
| Nuclear Repulsion | 2927.66914050 | Eh |
| Electronic Energy | -4978.35345189 | Eh |
| One Electron Energy | -8630.63119740 | Eh |
| Two Electron Energy | 3652.27774550 | Eh |
| Potential Energy | -4095.14724779 | Eh |
| Kinetic Energy | 2044.46293640 | Eh |
| Virial Ratio | 2.00304304 | |
| Dispersion correction | -0.028833071 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.29882 | -14.79006 | -0.49124 |
| y | 9.52725 | -8.62554 | 0.90170 |
| z | 8.39365 | -7.10465 | 1.28900 |
| μ [Debye] | 4.18888 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68431139 | Eh |
| Final Single Point Energy | -2050.71314446 | |
| CPCM Dielectric | -0.03198138 | Eh |
| Nuclear Repulsion | 2927.6691405 | Eh |
| Dispersion correction | -0.028833071 | Eh |
Report data
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