GENERAL INFO
| Title: | Cypermethrin_zeta_CONF26_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458267 |
| 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 | 1.719852 |
| Cl2 | C14 | 1.722180 |
| O3 | C15 | 1.414533 |
| O3 | C13 | 1.350388 |
| O4 | C13 | 1.205246 |
| O5 | C20 | 1.370077 |
| O5 | C23 | 1.369788 |
| N6 | C17 | 1.150137 |
| C7 | C8 | 1.492549 |
| C7 | C11 | 1.510404 |
| C7 | C10 | 1.508804 |
| C7 | C9 | 1.514343 |
| C8 | H29 | 1.084840 |
| C8 | C12 | 1.469183 |
| C8 | C9 | 1.530581 |
| C9 | C13 | 1.467503 |
| C9 | H30 | 1.083346 |
| C10 | H32 | 1.090879 |
| C10 | H31 | 1.086771 |
| C10 | H33 | 1.091105 |
| C11 | H35 | 1.090671 |
| C11 | H36 | 1.089497 |
| C11 | H34 | 1.091069 |
| C12 | H37 | 1.083136 |
| C12 | C14 | 1.326644 |
| C15 | C17 | 1.468511 |
| C15 | H38 | 1.093708 |
| C15 | C16 | 1.517242 |
| C16 | C18 | 1.390073 |
| C16 | C19 | 1.387893 |
| C18 | C20 | 1.385024 |
| C18 | H39 | 1.082803 |
| C19 | H40 | 1.082410 |
| C19 | C21 | 1.388503 |
| C20 | C22 | 1.388416 |
| C21 | C22 | 1.384507 |
| C21 | H41 | 1.081566 |
| C22 | H42 | 1.082455 |
| C23 | C24 | 1.388713 |
| C23 | C25 | 1.389500 |
| C24 | H43 | 1.082600 |
| C24 | C26 | 1.386458 |
| C25 | H44 | 1.082233 |
| C25 | C27 | 1.388767 |
| C26 | H45 | 1.082032 |
| C26 | C28 | 1.388616 |
| C27 | H46 | 1.082066 |
| C27 | C28 | 1.387617 |
| C28 | H47 | 1.081589 |
Solvation input
| CPCM Dielectric | -0.03922208Eh |
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 | -2050.67069976 | Eh |
| Nuclear Repulsion | 2903.89311143 | Eh |
| Electronic Energy | -4954.56381119 | Eh |
| One Electron Energy | -8584.14024503 | Eh |
| Two Electron Energy | 3629.57643384 | Eh |
| Potential Energy | -4095.12810146 | Eh |
| Kinetic Energy | 2044.45740169 | Eh |
| Virial Ratio | 2.00303909 | |
| Dispersion correction | -0.026853609 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.48864 | -8.41096 | -0.92232 |
| y | 7.59692 | -7.32594 | 0.27098 |
| z | -10.50129 | 11.77253 | 1.27123 |
| μ [Debye] | 4.05107 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67069976 | Eh |
| Final Single Point Energy | -2050.69755337 | |
| CPCM Dielectric | -0.03922208 | Eh |
| Nuclear Repulsion | 2903.89311143 | Eh |
| Dispersion correction | -0.026853609 | Eh |
Report data
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