GENERAL INFO
| Title: | Cypermethrin_zeta_CONF63_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420863 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721941 |
| Cl2 | C14 | 1.722244 |
| O3 | C15 | 1.420183 |
| O3 | C13 | 1.344779 |
| O4 | C13 | 1.204752 |
| O5 | C20 | 1.368259 |
| O5 | C23 | 1.374253 |
| N6 | C17 | 1.149941 |
| C7 | C11 | 1.508838 |
| C7 | C8 | 1.504460 |
| C7 | C10 | 1.509307 |
| C7 | C9 | 1.518326 |
| C8 | C12 | 1.467867 |
| C8 | H29 | 1.083897 |
| C8 | C9 | 1.511049 |
| C9 | H30 | 1.084346 |
| C9 | C13 | 1.471436 |
| C10 | H33 | 1.088017 |
| C10 | H32 | 1.091177 |
| C10 | H31 | 1.092002 |
| C11 | H36 | 1.088910 |
| C11 | H34 | 1.091270 |
| C11 | H35 | 1.090980 |
| C12 | C14 | 1.326641 |
| C12 | H37 | 1.083684 |
| C15 | C16 | 1.512551 |
| C15 | H38 | 1.095115 |
| C15 | C17 | 1.463690 |
| C16 | C19 | 1.386226 |
| C16 | C18 | 1.388725 |
| C18 | C20 | 1.385412 |
| C18 | H39 | 1.083547 |
| C19 | H40 | 1.082419 |
| C19 | C21 | 1.387970 |
| C20 | C22 | 1.390610 |
| C21 | C22 | 1.385789 |
| C21 | H41 | 1.081600 |
| C22 | H42 | 1.082506 |
| C23 | C25 | 1.386775 |
| C23 | C24 | 1.389556 |
| C24 | H43 | 1.083359 |
| C24 | C26 | 1.387579 |
| C25 | H44 | 1.082641 |
| C25 | C27 | 1.387882 |
| C26 | C28 | 1.388936 |
| C26 | H45 | 1.082110 |
| C27 | H46 | 1.082054 |
| C27 | C28 | 1.388154 |
| C28 | H47 | 1.081727 |
Solvation input
| CPCM Dielectric | -0.03790339Eh |
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 | -2050.67256533 | Eh |
| Nuclear Repulsion | 2746.41758259 | Eh |
| Electronic Energy | -4797.09014792 | Eh |
| One Electron Energy | -8267.98831215 | Eh |
| Two Electron Energy | 3470.89816423 | Eh |
| Potential Energy | -4095.12613931 | Eh |
| Kinetic Energy | 2044.45357397 | Eh |
| Virial Ratio | 2.00304188 | |
| Dispersion correction | -0.025404595 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.95611 | -3.08374 | -1.12763 |
| y | -39.05348 | 37.82696 | -1.22652 |
| z | -0.21453 | 1.06172 | 0.84719 |
| μ [Debye] | 4.75093 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67256533 | Eh |
| Final Single Point Energy | -2050.69796993 | |
| CPCM Dielectric | -0.03790339 | Eh |
| Nuclear Repulsion | 2746.41758259 | Eh |
| Dispersion correction | -0.025404595 | Eh |
Report data
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