GENERAL INFO
| Title: | Cypermethrin_zeta_CONF180_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458252 |
| 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 | 1.719586 |
| Cl2 | C14 | 1.719389 |
| O3 | C13 | 1.346290 |
| O3 | C15 | 1.427521 |
| O4 | C13 | 1.206506 |
| O5 | C20 | 1.370585 |
| O5 | C23 | 1.374314 |
| N6 | C17 | 1.149532 |
| C7 | C9 | 1.525522 |
| C7 | C11 | 1.508794 |
| C7 | C8 | 1.487064 |
| C7 | C10 | 1.508777 |
| C8 | C9 | 1.514604 |
| C8 | H29 | 1.087298 |
| C8 | C12 | 1.479152 |
| C9 | C13 | 1.468093 |
| C9 | H30 | 1.083710 |
| C10 | H33 | 1.087230 |
| C10 | H32 | 1.091537 |
| C10 | H31 | 1.091656 |
| C11 | H35 | 1.090921 |
| C11 | H36 | 1.090226 |
| C11 | H34 | 1.091457 |
| C12 | C14 | 1.324910 |
| C12 | H37 | 1.083992 |
| C15 | C17 | 1.462346 |
| C15 | H38 | 1.093733 |
| C15 | C16 | 1.507886 |
| C16 | C19 | 1.391524 |
| C16 | C18 | 1.386566 |
| C18 | H39 | 1.082967 |
| C18 | C20 | 1.388252 |
| C19 | H40 | 1.083231 |
| C19 | C21 | 1.384872 |
| C20 | C22 | 1.385298 |
| C21 | H41 | 1.081611 |
| C21 | C22 | 1.388304 |
| C22 | H42 | 1.082338 |
| C23 | C24 | 1.387982 |
| C23 | C25 | 1.390222 |
| C24 | H43 | 1.082607 |
| C24 | C26 | 1.387294 |
| C25 | C27 | 1.388185 |
| C25 | H44 | 1.082859 |
| C26 | H45 | 1.082073 |
| C26 | C28 | 1.388429 |
| C27 | H46 | 1.082476 |
| C27 | C28 | 1.388196 |
| C28 | H47 | 1.081675 |
Solvation input
| CPCM Dielectric | -0.03543605Eh |
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 | -2050.67040609 | Eh |
| Nuclear Repulsion | 2815.62055388 | Eh |
| Electronic Energy | -4866.29095997 | Eh |
| One Electron Energy | -8406.71316366 | Eh |
| Two Electron Energy | 3540.42220369 | Eh |
| Potential Energy | -4095.13687776 | Eh |
| Kinetic Energy | 2044.46647167 | Eh |
| Virial Ratio | 2.00303450 | |
| Dispersion correction | -0.026607722 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.78549 | 7.53281 | -2.25268 |
| y | -36.34140 | 35.10775 | -1.23364 |
| z | -7.39663 | 6.19237 | -1.20426 |
| μ [Debye] | 7.21024 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67040609 | Eh |
| Final Single Point Energy | -2050.69701381 | |
| CPCM Dielectric | -0.03543605 | Eh |
| Nuclear Repulsion | 2815.62055388 | Eh |
| Dispersion correction | -0.026607722 | Eh |
Report data
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