GENERAL INFO
| Title: | Cypermethrin_zeta_CONF179_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458250 |
| 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 | 1.721600 |
| Cl2 | C14 | 1.722191 |
| O3 | C15 | 1.423042 |
| O3 | C13 | 1.344192 |
| O4 | C13 | 1.205306 |
| O5 | C23 | 1.377056 |
| O5 | C20 | 1.366918 |
| N6 | C17 | 1.149976 |
| C7 | C11 | 1.509026 |
| C7 | C9 | 1.518182 |
| C7 | C8 | 1.500943 |
| C7 | C10 | 1.508430 |
| C8 | C12 | 1.467042 |
| C8 | H29 | 1.083639 |
| C8 | C9 | 1.515186 |
| C9 | C13 | 1.470462 |
| C9 | H30 | 1.083830 |
| C10 | H31 | 1.090848 |
| C10 | H32 | 1.090598 |
| C10 | H33 | 1.087137 |
| C11 | H36 | 1.091102 |
| C11 | H35 | 1.088410 |
| C11 | H34 | 1.090665 |
| C12 | C14 | 1.326399 |
| C12 | H37 | 1.083398 |
| C15 | H38 | 1.094587 |
| C15 | C17 | 1.462690 |
| C15 | C16 | 1.510279 |
| C16 | C19 | 1.390165 |
| C16 | C18 | 1.385239 |
| C18 | H39 | 1.083049 |
| C18 | C20 | 1.388549 |
| C19 | C21 | 1.384927 |
| C19 | H40 | 1.082619 |
| C20 | C22 | 1.388122 |
| C21 | C22 | 1.387992 |
| C21 | H41 | 1.081283 |
| C22 | H42 | 1.081939 |
| C23 | C24 | 1.388984 |
| C23 | C25 | 1.385224 |
| C24 | C26 | 1.386703 |
| C24 | H43 | 1.082731 |
| C25 | C27 | 1.388783 |
| C25 | H44 | 1.082490 |
| C26 | C28 | 1.389202 |
| C26 | H45 | 1.081984 |
| C27 | H46 | 1.081734 |
| C27 | C28 | 1.387422 |
| C28 | H47 | 1.081664 |
Solvation input
| CPCM Dielectric | -0.03729292Eh |
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 | -2050.67300382 | Eh |
| Nuclear Repulsion | 2656.43861577 | Eh |
| Electronic Energy | -4707.11161959 | Eh |
| One Electron Energy | -8088.41109037 | Eh |
| Two Electron Energy | 3381.29947078 | Eh |
| Potential Energy | -4095.15064197 | Eh |
| Kinetic Energy | 2044.47763815 | Eh |
| Virial Ratio | 2.00303029 | |
| Dispersion correction | -0.023287903 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.85397 | -6.68080 | -0.82683 |
| y | -40.26440 | 38.96021 | -1.30419 |
| z | -14.55301 | 12.80855 | -1.74446 |
| μ [Debye] | 5.92174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67300382 | Eh |
| Final Single Point Energy | -2050.69629172 | |
| CPCM Dielectric | -0.03729292 | Eh |
| Nuclear Repulsion | 2656.43861577 | Eh |
| Dispersion correction | -0.023287903 | Eh |
Report data
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