GENERAL INFO
| Title: | Cypermethrin_beta_CONF197_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457379 |
| 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 | 1.721182 |
| Cl2 | C14 | 1.718969 |
| O3 | C15 | 1.422341 |
| O3 | C13 | 1.345666 |
| O4 | C13 | 1.206266 |
| O5 | C20 | 1.366710 |
| O5 | C23 | 1.375279 |
| N6 | C17 | 1.150232 |
| C7 | C9 | 1.522348 |
| C7 | C10 | 1.507666 |
| C7 | C11 | 1.508751 |
| C7 | C8 | 1.486626 |
| C8 | C9 | 1.515202 |
| C8 | H29 | 1.087175 |
| C8 | C12 | 1.478631 |
| C9 | C13 | 1.467381 |
| C9 | H30 | 1.083658 |
| C10 | H33 | 1.091339 |
| C10 | H32 | 1.091014 |
| C10 | H31 | 1.087666 |
| C11 | H35 | 1.091550 |
| C11 | H34 | 1.090393 |
| C11 | H36 | 1.090656 |
| C12 | H37 | 1.083189 |
| C12 | C14 | 1.325026 |
| C15 | H38 | 1.094739 |
| C15 | C17 | 1.463438 |
| C15 | C16 | 1.511240 |
| C16 | C19 | 1.390343 |
| C16 | C18 | 1.386535 |
| C18 | H39 | 1.083020 |
| C18 | C20 | 1.390043 |
| C19 | H40 | 1.082663 |
| C19 | C21 | 1.385610 |
| C20 | C22 | 1.387429 |
| C21 | H41 | 1.081459 |
| C21 | C22 | 1.386727 |
| C22 | H42 | 1.082357 |
| C23 | C24 | 1.389081 |
| C23 | C25 | 1.386121 |
| C24 | C26 | 1.387135 |
| C24 | H43 | 1.082507 |
| C25 | H44 | 1.082349 |
| C25 | C27 | 1.388127 |
| C26 | H45 | 1.081877 |
| C26 | C28 | 1.388736 |
| C27 | C28 | 1.387635 |
| C27 | H46 | 1.081654 |
| C28 | H47 | 1.081606 |
Solvation input
| CPCM Dielectric | -0.03558078Eh |
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 | -2050.67071030 | Eh |
| Nuclear Repulsion | 2804.87281313 | Eh |
| Electronic Energy | -4855.54352343 | Eh |
| One Electron Energy | -8385.79123840 | Eh |
| Two Electron Energy | 3530.24771498 | Eh |
| Potential Energy | -4095.14851837 | Eh |
| Kinetic Energy | 2044.47780807 | Eh |
| Virial Ratio | 2.00302909 | |
| Dispersion correction | -0.025613647 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.79876 | -6.14822 | -1.34946 |
| y | -2.00673 | 1.14010 | -0.86663 |
| z | 26.57842 | -25.90499 | 0.67343 |
| μ [Debye] | 4.42126 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6707103 | Eh |
| Final Single Point Energy | -2050.69632394 | |
| CPCM Dielectric | -0.03558078 | Eh |
| Nuclear Repulsion | 2804.87281313 | Eh |
| Dispersion correction | -0.025613647 | Eh |
Report data
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