GENERAL INFO
| Title: | Cypermethrin_zeta_CONF126_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420955 |
| 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 | 1.720546 |
| Cl2 | C14 | 1.719333 |
| O3 | C13 | 1.347321 |
| O3 | C15 | 1.421859 |
| O4 | C13 | 1.206381 |
| O5 | C20 | 1.368542 |
| O5 | C23 | 1.374046 |
| N6 | C17 | 1.150185 |
| C7 | C8 | 1.485652 |
| C7 | C10 | 1.507619 |
| C7 | C11 | 1.508916 |
| C7 | C9 | 1.522988 |
| C8 | C12 | 1.478599 |
| C8 | H29 | 1.087271 |
| C8 | C9 | 1.518119 |
| C9 | H30 | 1.083555 |
| C9 | C13 | 1.465792 |
| C10 | H32 | 1.091220 |
| C10 | H31 | 1.090981 |
| C10 | H33 | 1.087553 |
| C11 | H34 | 1.091303 |
| C11 | H36 | 1.090210 |
| C11 | H35 | 1.090823 |
| C12 | H37 | 1.083719 |
| C12 | C14 | 1.325799 |
| C15 | C16 | 1.512295 |
| C15 | H38 | 1.092776 |
| C15 | C17 | 1.466262 |
| C16 | C19 | 1.391490 |
| C16 | C18 | 1.385757 |
| C18 | H39 | 1.083083 |
| C18 | C20 | 1.389233 |
| C19 | H40 | 1.082378 |
| C19 | C21 | 1.385271 |
| C20 | C22 | 1.386056 |
| C21 | C22 | 1.387209 |
| C21 | H41 | 1.081711 |
| C22 | H42 | 1.082305 |
| C23 | C25 | 1.387460 |
| C23 | C24 | 1.390148 |
| C24 | H43 | 1.082829 |
| C24 | C26 | 1.387954 |
| C25 | H44 | 1.082573 |
| C25 | C27 | 1.387648 |
| C26 | C28 | 1.388770 |
| C26 | H45 | 1.082052 |
| C27 | C28 | 1.388090 |
| C27 | H46 | 1.082021 |
| C28 | H47 | 1.081664 |
Solvation input
| CPCM Dielectric | -0.03746811Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.66932554 | Eh |
| Nuclear Repulsion | 2893.84769607 | Eh |
| Electronic Energy | -4944.51702161 | Eh |
| One Electron Energy | -8564.34499834 | Eh |
| Two Electron Energy | 3619.82797673 | Eh |
| Potential Energy | -4095.14064170 | Eh |
| Kinetic Energy | 2044.47131617 | Eh |
| Virial Ratio | 2.00303160 | |
| Dispersion correction | -0.027254008 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.93500 | 4.64612 | -0.28888 |
| y | 2.18954 | -0.21215 | 1.97739 |
| z | -23.71406 | 25.13156 | 1.41751 |
| μ [Debye] | 6.22758 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66932554 | Eh |
| Final Single Point Energy | -2050.69657954 | |
| CPCM Dielectric | -0.03746811 | Eh |
| Nuclear Repulsion | 2893.84769607 | Eh |
| Dispersion correction | -0.027254008 | Eh |
Report data
This HTML file
