GENERAL INFO
| Title: | Cypermethrin_zeta_CONF59_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458313 |
| 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 | 1.721668 |
| Cl2 | C14 | 1.722465 |
| O3 | C15 | 1.421852 |
| O3 | C13 | 1.338788 |
| O4 | C13 | 1.207282 |
| O5 | C20 | 1.366825 |
| O5 | C23 | 1.371265 |
| N6 | C17 | 1.149981 |
| C7 | C8 | 1.497006 |
| C7 | C11 | 1.511107 |
| C7 | C9 | 1.513233 |
| C7 | C10 | 1.510438 |
| C8 | H29 | 1.083658 |
| C8 | C12 | 1.466350 |
| C8 | C9 | 1.530226 |
| C9 | C13 | 1.470744 |
| C9 | H30 | 1.083802 |
| C10 | H31 | 1.091212 |
| C10 | H33 | 1.091005 |
| C10 | H32 | 1.086456 |
| C11 | H35 | 1.091054 |
| C11 | H36 | 1.090862 |
| C11 | H34 | 1.089238 |
| C12 | C14 | 1.327568 |
| C12 | H37 | 1.083345 |
| C15 | C17 | 1.463091 |
| C15 | H38 | 1.094425 |
| C15 | C16 | 1.509717 |
| C16 | C18 | 1.390386 |
| C16 | C19 | 1.385914 |
| C18 | C20 | 1.384659 |
| C18 | H39 | 1.083934 |
| C19 | H40 | 1.082102 |
| C19 | C21 | 1.388673 |
| C20 | C22 | 1.391338 |
| C21 | C22 | 1.385167 |
| C21 | H41 | 1.081484 |
| C22 | H42 | 1.082383 |
| C23 | C25 | 1.387981 |
| C23 | C24 | 1.389450 |
| C24 | C26 | 1.387668 |
| C24 | H43 | 1.082126 |
| C25 | H44 | 1.082688 |
| C25 | C27 | 1.387123 |
| C26 | C28 | 1.388482 |
| C26 | H45 | 1.082079 |
| C27 | C28 | 1.388283 |
| C27 | H46 | 1.082071 |
| C28 | H47 | 1.081629 |
Solvation input
| CPCM Dielectric | -0.03776992Eh |
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 | -2050.66933294 | Eh |
| Nuclear Repulsion | 2900.41883930 | Eh |
| Electronic Energy | -4951.08817224 | Eh |
| One Electron Energy | -8576.43743076 | Eh |
| Two Electron Energy | 3625.34925852 | Eh |
| Potential Energy | -4095.13371954 | Eh |
| Kinetic Energy | 2044.46438659 | Eh |
| Virial Ratio | 2.00303500 | |
| Dispersion correction | -0.027341589 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.00575 | -9.81260 | -0.80684 |
| y | 8.53305 | -7.94896 | 0.58410 |
| z | 1.55250 | -0.19245 | 1.36005 |
| μ [Debye] | 4.28495 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66933294 | Eh |
| Final Single Point Energy | -2050.69667453 | |
| CPCM Dielectric | -0.03776992 | Eh |
| Nuclear Repulsion | 2900.4188393 | Eh |
| Dispersion correction | -0.027341589 | Eh |
Report data
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