GENERAL INFO
| Title: | Cypermethrin_zeta_CONF350_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458152 |
| 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 | 1.718713 |
| Cl2 | C14 | 1.719632 |
| O3 | C13 | 1.344746 |
| O3 | C15 | 1.425439 |
| O4 | C13 | 1.204539 |
| O5 | C23 | 1.368273 |
| O5 | C20 | 1.362497 |
| N6 | C17 | 1.148538 |
| C7 | C10 | 1.507544 |
| C7 | C8 | 1.488148 |
| C7 | C11 | 1.509313 |
| C7 | C9 | 1.524040 |
| C8 | H29 | 1.087549 |
| C8 | C12 | 1.479160 |
| C8 | C9 | 1.514300 |
| C9 | H30 | 1.083777 |
| C9 | C13 | 1.470755 |
| C10 | H32 | 1.091850 |
| C10 | H31 | 1.091317 |
| C10 | H33 | 1.087392 |
| C11 | H35 | 1.091883 |
| C11 | H34 | 1.090761 |
| C11 | H36 | 1.091291 |
| C12 | C14 | 1.324842 |
| C12 | H37 | 1.084232 |
| C15 | C17 | 1.464331 |
| C15 | H38 | 1.093749 |
| C15 | C16 | 1.508142 |
| C16 | C19 | 1.388257 |
| C16 | C18 | 1.389426 |
| C18 | C20 | 1.386194 |
| C18 | H39 | 1.084286 |
| C19 | H40 | 1.082026 |
| C19 | C21 | 1.387532 |
| C20 | C22 | 1.390624 |
| C21 | H41 | 1.081920 |
| C21 | C22 | 1.385533 |
| C22 | H42 | 1.082650 |
| C23 | C25 | 1.388161 |
| C23 | C24 | 1.389508 |
| C24 | C26 | 1.388009 |
| C24 | H43 | 1.082813 |
| C25 | C27 | 1.387006 |
| C25 | H44 | 1.082840 |
| C26 | C28 | 1.388265 |
| C26 | H45 | 1.082397 |
| C27 | H46 | 1.082390 |
| C27 | C28 | 1.388015 |
| C28 | H47 | 1.082027 |
Solvation input
| CPCM Dielectric | -0.02894865Eh |
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 | -2050.68426409 | Eh |
| Nuclear Repulsion | 2688.71713786 | Eh |
| Electronic Energy | -4739.40140195 | Eh |
| One Electron Energy | -8153.18794023 | Eh |
| Two Electron Energy | 3413.78653828 | Eh |
| Potential Energy | -4095.16213901 | Eh |
| Kinetic Energy | 2044.47787492 | Eh |
| Virial Ratio | 2.00303568 | |
| Dispersion correction | -0.023614541 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.66699 | 0.15704 | -0.50996 |
| y | -26.92649 | 26.87616 | -0.05033 |
| z | 33.72033 | -30.92110 | 2.79923 |
| μ [Debye] | 7.23332 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68426409 | Eh |
| Final Single Point Energy | -2050.70787863 | |
| CPCM Dielectric | -0.02894865 | Eh |
| Nuclear Repulsion | 2688.71713786 | Eh |
| Dispersion correction | -0.023614541 | Eh |
Report data
This HTML file
