GENERAL INFO
| Title: | Cypermethrin_zeta_CONF54_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420871 |
| 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 | 1.720837 |
| Cl2 | C14 | 1.722939 |
| O3 | C15 | 1.422647 |
| O3 | C13 | 1.339015 |
| O4 | C13 | 1.207279 |
| O5 | C20 | 1.368367 |
| O5 | C23 | 1.371773 |
| N6 | C17 | 1.149989 |
| C7 | C11 | 1.510703 |
| C7 | C8 | 1.497369 |
| C7 | C9 | 1.513427 |
| C7 | C10 | 1.510085 |
| C8 | H29 | 1.083456 |
| C8 | C12 | 1.466063 |
| C8 | C9 | 1.528839 |
| C9 | C13 | 1.470710 |
| C9 | H30 | 1.083869 |
| C10 | H33 | 1.091183 |
| C10 | H32 | 1.091034 |
| C10 | H31 | 1.086693 |
| C11 | H35 | 1.090921 |
| C11 | H36 | 1.089235 |
| C11 | H34 | 1.091094 |
| C12 | H37 | 1.083403 |
| C12 | C14 | 1.327697 |
| C15 | C17 | 1.462840 |
| C15 | H38 | 1.094363 |
| C15 | C16 | 1.509704 |
| C16 | C18 | 1.391118 |
| C16 | C19 | 1.385707 |
| C18 | C20 | 1.383803 |
| C18 | H39 | 1.084019 |
| C19 | H40 | 1.082115 |
| C19 | C21 | 1.388975 |
| C20 | C22 | 1.391240 |
| C21 | C22 | 1.384734 |
| C21 | H41 | 1.081467 |
| C22 | H42 | 1.082591 |
| C23 | C25 | 1.387839 |
| C23 | C24 | 1.389381 |
| C24 | C26 | 1.387357 |
| C24 | H43 | 1.082296 |
| C25 | H44 | 1.082747 |
| C25 | C27 | 1.387540 |
| C26 | C28 | 1.388772 |
| C26 | H45 | 1.082143 |
| C27 | C28 | 1.388136 |
| C27 | H46 | 1.082129 |
| C28 | H47 | 1.081665 |
Solvation input
| CPCM Dielectric | -0.03798263Eh |
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 | -2050.66945285 | Eh |
| Nuclear Repulsion | 2915.16683273 | Eh |
| Electronic Energy | -4965.83628558 | Eh |
| One Electron Energy | -8605.91178771 | Eh |
| Two Electron Energy | 3640.07550212 | Eh |
| Potential Energy | -4095.13311506 | Eh |
| Kinetic Energy | 2044.46366221 | Eh |
| Virial Ratio | 2.00303541 | |
| Dispersion correction | -0.027845927 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.50235 | -9.30491 | -0.80257 |
| y | 9.30188 | -8.69802 | 0.60386 |
| z | 4.38829 | -2.85868 | 1.52961 |
| μ [Debye] | 4.65118 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66945285 | Eh |
| Final Single Point Energy | -2050.69729878 | |
| CPCM Dielectric | -0.03798263 | Eh |
| Nuclear Repulsion | 2915.16683273 | Eh |
| Dispersion correction | -0.027845927 | Eh |
Report data
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