GENERAL INFO
| Title: | Cypermethrin_zeta_CONF38_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420888 |
| 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 | 1.721720 |
| Cl2 | C14 | 1.722237 |
| O3 | C13 | 1.344760 |
| O3 | C15 | 1.421653 |
| O4 | C13 | 1.205454 |
| O5 | C23 | 1.374547 |
| O5 | C20 | 1.368543 |
| N6 | C17 | 1.150189 |
| C7 | C8 | 1.499167 |
| C7 | C9 | 1.518071 |
| C7 | C11 | 1.509418 |
| C7 | C10 | 1.507849 |
| C8 | H29 | 1.083976 |
| C8 | C12 | 1.467377 |
| C8 | C9 | 1.517895 |
| C9 | H30 | 1.083775 |
| C9 | C13 | 1.471274 |
| C10 | H31 | 1.090867 |
| C10 | H32 | 1.090979 |
| C10 | H33 | 1.087336 |
| C11 | H34 | 1.091230 |
| C11 | H35 | 1.091272 |
| C11 | H36 | 1.088905 |
| C12 | C14 | 1.326847 |
| C12 | H37 | 1.083309 |
| C15 | C17 | 1.463578 |
| C15 | H38 | 1.094679 |
| C15 | C16 | 1.511262 |
| C16 | C19 | 1.386978 |
| C16 | C18 | 1.388931 |
| C18 | H39 | 1.083509 |
| C18 | C20 | 1.387440 |
| C19 | H40 | 1.082303 |
| C19 | C21 | 1.387314 |
| C20 | C22 | 1.388813 |
| C21 | H41 | 1.081554 |
| C21 | C22 | 1.385562 |
| C22 | H42 | 1.082386 |
| C23 | C24 | 1.388981 |
| C23 | C25 | 1.386825 |
| C24 | H43 | 1.082847 |
| C24 | C26 | 1.387223 |
| C25 | H44 | 1.082602 |
| C25 | C27 | 1.388169 |
| C26 | H45 | 1.082534 |
| C26 | C28 | 1.388780 |
| C27 | H46 | 1.081999 |
| C27 | C28 | 1.387914 |
| C28 | H47 | 1.081664 |
Solvation input
| CPCM Dielectric | -0.03834111Eh |
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 | -2050.67302989 | Eh |
| Nuclear Repulsion | 2781.39199519 | Eh |
| Electronic Energy | -4832.06502508 | Eh |
| One Electron Energy | -8337.62007523 | Eh |
| Two Electron Energy | 3505.55505016 | Eh |
| Potential Energy | -4095.13016536 | Eh |
| Kinetic Energy | 2044.45713547 | Eh |
| Virial Ratio | 2.00304036 | |
| Dispersion correction | -0.025895094 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.33721 | -1.54933 | -1.21213 |
| y | -33.78782 | 33.28570 | -0.50211 |
| z | 12.09942 | -10.85444 | 1.24498 |
| μ [Debye] | 4.59731 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67302989 | Eh |
| Final Single Point Energy | -2050.69892498 | |
| CPCM Dielectric | -0.03834111 | Eh |
| Nuclear Repulsion | 2781.39199519 | Eh |
| Dispersion correction | -0.025895094 | Eh |
Report data
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