GENERAL INFO
| Title: | Cypermethrin_beta_CONF165_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421813 |
| 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 | 1.721307 |
| Cl2 | C14 | 1.722418 |
| O3 | C15 | 1.415526 |
| O3 | C13 | 1.346080 |
| O4 | C13 | 1.204901 |
| O5 | C20 | 1.366054 |
| O5 | C23 | 1.374008 |
| N6 | C17 | 1.150163 |
| C7 | C11 | 1.509215 |
| C7 | C10 | 1.508259 |
| C7 | C9 | 1.515985 |
| C7 | C8 | 1.498825 |
| C8 | H29 | 1.083956 |
| C8 | C9 | 1.519418 |
| C8 | C12 | 1.466868 |
| C9 | H30 | 1.083814 |
| C9 | C13 | 1.470336 |
| C10 | H32 | 1.091401 |
| C10 | H31 | 1.091336 |
| C10 | H33 | 1.087757 |
| C11 | H35 | 1.090943 |
| C11 | H34 | 1.091181 |
| C11 | H36 | 1.089166 |
| C12 | H37 | 1.083516 |
| C12 | C14 | 1.326718 |
| C15 | C17 | 1.464923 |
| C15 | H38 | 1.095687 |
| C15 | C16 | 1.514686 |
| C16 | C18 | 1.388006 |
| C16 | C19 | 1.387823 |
| C18 | C20 | 1.388494 |
| C18 | H39 | 1.083485 |
| C19 | C21 | 1.387626 |
| C19 | H40 | 1.081563 |
| C20 | C22 | 1.388540 |
| C21 | C22 | 1.385077 |
| C21 | H41 | 1.081520 |
| C22 | H42 | 1.082329 |
| C23 | C25 | 1.389484 |
| C23 | C24 | 1.387182 |
| C24 | C26 | 1.387729 |
| C24 | H43 | 1.082401 |
| C25 | C27 | 1.387501 |
| C25 | H44 | 1.082442 |
| C26 | C28 | 1.387882 |
| C26 | H45 | 1.081956 |
| C27 | C28 | 1.388589 |
| C27 | H46 | 1.082029 |
| C28 | H47 | 1.081657 |
Solvation input
| CPCM Dielectric | -0.03779640Eh |
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 | -2050.67216081 | Eh |
| Nuclear Repulsion | 2683.17893553 | Eh |
| Electronic Energy | -4733.85109634 | Eh |
| One Electron Energy | -8141.74973216 | Eh |
| Two Electron Energy | 3407.89863582 | Eh |
| Potential Energy | -4095.12481566 | Eh |
| Kinetic Energy | 2044.45265485 | Eh |
| Virial Ratio | 2.00304214 | |
| Dispersion correction | -0.023023979 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.12256 | -17.42904 | -0.30648 |
| y | 3.78801 | -4.73644 | -0.94843 |
| z | 25.23378 | -24.83222 | 0.40156 |
| μ [Debye] | 2.73134 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67216081 | Eh |
| Final Single Point Energy | -2050.69518478 | |
| CPCM Dielectric | -0.0377964 | Eh |
| Nuclear Repulsion | 2683.17893553 | Eh |
| Dispersion correction | -0.023023979 | Eh |
Report data
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