GENERAL INFO
| Title: | Cypermethrin_zeta_CONF80_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458331 |
| 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 | 1.721445 |
| Cl2 | C14 | 1.722548 |
| O3 | C13 | 1.344973 |
| O3 | C15 | 1.425826 |
| O4 | C13 | 1.205687 |
| O5 | C20 | 1.366537 |
| O5 | C23 | 1.375104 |
| N6 | C17 | 1.150115 |
| C7 | C11 | 1.509534 |
| C7 | C8 | 1.499478 |
| C7 | C10 | 1.508838 |
| C7 | C9 | 1.516354 |
| C8 | H29 | 1.084131 |
| C8 | C12 | 1.467431 |
| C8 | C9 | 1.520233 |
| C9 | H30 | 1.083629 |
| C9 | C13 | 1.470954 |
| C10 | H32 | 1.091673 |
| C10 | H33 | 1.087479 |
| C10 | H31 | 1.091408 |
| C11 | H35 | 1.091483 |
| C11 | H34 | 1.089009 |
| C11 | H36 | 1.091062 |
| C12 | C14 | 1.327013 |
| C12 | H37 | 1.083508 |
| C15 | C17 | 1.463723 |
| C15 | C16 | 1.508299 |
| C15 | H38 | 1.094205 |
| C16 | C19 | 1.386925 |
| C16 | C18 | 1.390896 |
| C18 | C20 | 1.386253 |
| C18 | H39 | 1.083944 |
| C19 | C21 | 1.388374 |
| C19 | H40 | 1.081929 |
| C20 | C22 | 1.389931 |
| C21 | H41 | 1.081519 |
| C21 | C22 | 1.384453 |
| C22 | H42 | 1.082483 |
| C23 | C25 | 1.389538 |
| C23 | C24 | 1.386492 |
| C24 | C26 | 1.388171 |
| C24 | H43 | 1.082525 |
| C25 | H44 | 1.082769 |
| C25 | C27 | 1.387391 |
| C26 | H45 | 1.082027 |
| C26 | C28 | 1.387772 |
| C27 | C28 | 1.389076 |
| C27 | H46 | 1.082123 |
| C28 | H47 | 1.081695 |
Solvation input
| CPCM Dielectric | -0.03544248Eh |
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 | -2050.67307451 | Eh |
| Nuclear Repulsion | 2688.57947822 | Eh |
| Electronic Energy | -4739.25255273 | Eh |
| One Electron Energy | -8152.70914971 | Eh |
| Two Electron Energy | 3413.45659698 | Eh |
| Potential Energy | -4095.12015492 | Eh |
| Kinetic Energy | 2044.44708040 | Eh |
| Virial Ratio | 2.00304532 | |
| Dispersion correction | -0.023159735 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.74629 | -7.93339 | -0.18710 |
| y | -29.54834 | 29.37006 | -0.17828 |
| z | 22.99687 | -21.34084 | 1.65603 |
| μ [Debye] | 4.26024 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67307451 | Eh |
| Final Single Point Energy | -2050.69623425 | |
| CPCM Dielectric | -0.03544248 | Eh |
| Nuclear Repulsion | 2688.57947822 | Eh |
| Dispersion correction | -0.023159735 | Eh |
Report data
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