GENERAL INFO
| Title: | Cypermethrin_zeta_CONF158_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420935 |
| 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 | 1.718792 |
| Cl2 | C14 | 1.720224 |
| O3 | C15 | 1.415326 |
| O3 | C13 | 1.349749 |
| O4 | C13 | 1.204177 |
| O5 | C23 | 1.373761 |
| O5 | C20 | 1.370364 |
| N6 | C17 | 1.149667 |
| C7 | C8 | 1.491088 |
| C7 | C9 | 1.526299 |
| C7 | C11 | 1.508179 |
| C7 | C10 | 1.507464 |
| C8 | H29 | 1.087396 |
| C8 | C9 | 1.506104 |
| C8 | C12 | 1.479638 |
| C9 | H30 | 1.084056 |
| C9 | C13 | 1.469562 |
| C10 | H33 | 1.087881 |
| C10 | H31 | 1.090983 |
| C10 | H32 | 1.090842 |
| C11 | H35 | 1.090291 |
| C11 | H36 | 1.091460 |
| C11 | H34 | 1.090907 |
| C12 | H37 | 1.084081 |
| C12 | C14 | 1.324398 |
| C15 | H38 | 1.095505 |
| C15 | C16 | 1.517693 |
| C15 | C17 | 1.465346 |
| C16 | C19 | 1.391640 |
| C16 | C18 | 1.386972 |
| C18 | C20 | 1.390066 |
| C18 | H39 | 1.082475 |
| C19 | H40 | 1.082986 |
| C19 | C21 | 1.385307 |
| C20 | C22 | 1.384974 |
| C21 | C22 | 1.387014 |
| C21 | H41 | 1.081661 |
| C22 | H42 | 1.082184 |
| C23 | C25 | 1.389264 |
| C23 | C24 | 1.387699 |
| C24 | H43 | 1.082659 |
| C24 | C26 | 1.387448 |
| C25 | H44 | 1.082615 |
| C25 | C27 | 1.387754 |
| C26 | H45 | 1.082029 |
| C26 | C28 | 1.388090 |
| C27 | C28 | 1.388311 |
| C27 | H46 | 1.082081 |
| C28 | H47 | 1.081688 |
Solvation input
| CPCM Dielectric | -0.03482596Eh |
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 | -2050.67002728 | Eh |
| Nuclear Repulsion | 2834.25812453 | Eh |
| Electronic Energy | -4884.92815182 | Eh |
| One Electron Energy | -8443.56769805 | Eh |
| Two Electron Energy | 3558.63954624 | Eh |
| Potential Energy | -4095.11948486 | Eh |
| Kinetic Energy | 2044.44945758 | Eh |
| Virial Ratio | 2.00304266 | |
| Dispersion correction | -0.027922280 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.68946 | 3.93433 | -1.75513 |
| y | -36.50345 | 34.87869 | -1.62476 |
| z | 13.87973 | -12.69517 | 1.18456 |
| μ [Debye] | 6.78404 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67002728 | Eh |
| Final Single Point Energy | -2050.69794956 | |
| CPCM Dielectric | -0.03482596 | Eh |
| Nuclear Repulsion | 2834.25812453 | Eh |
| Dispersion correction | -0.027922280 | Eh |
Report data
This HTML file
