GENERAL INFO
| Title: | Cypermethrin_zeta_CONF14_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420945 |
| 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 | 1.720035 |
| Cl2 | C14 | 1.722297 |
| O3 | C13 | 1.339181 |
| O3 | C15 | 1.419346 |
| O4 | C13 | 1.206357 |
| O5 | C23 | 1.381390 |
| O5 | C20 | 1.363816 |
| N6 | C17 | 1.150005 |
| C7 | C8 | 1.503384 |
| C7 | C11 | 1.508392 |
| C7 | C9 | 1.516416 |
| C7 | C10 | 1.507897 |
| C8 | H29 | 1.083535 |
| C8 | C12 | 1.469921 |
| C8 | C9 | 1.512639 |
| C9 | C13 | 1.473884 |
| C9 | H30 | 1.084616 |
| C10 | H32 | 1.087761 |
| C10 | H33 | 1.091217 |
| C10 | H31 | 1.090898 |
| C11 | H35 | 1.091211 |
| C11 | H36 | 1.091001 |
| C11 | H34 | 1.089078 |
| C12 | C14 | 1.326434 |
| C12 | H37 | 1.083478 |
| C15 | C17 | 1.463418 |
| C15 | H38 | 1.094898 |
| C15 | C16 | 1.512954 |
| C16 | C18 | 1.390617 |
| C16 | C19 | 1.384417 |
| C18 | C20 | 1.387058 |
| C18 | H39 | 1.082340 |
| C19 | H40 | 1.082302 |
| C19 | C21 | 1.389730 |
| C20 | C22 | 1.392656 |
| C21 | H41 | 1.081641 |
| C21 | C22 | 1.382891 |
| C22 | H42 | 1.082454 |
| C23 | C24 | 1.385381 |
| C23 | C25 | 1.385751 |
| C24 | C26 | 1.388116 |
| C24 | H43 | 1.082408 |
| C25 | C27 | 1.387841 |
| C25 | H44 | 1.082528 |
| C26 | C28 | 1.388254 |
| C26 | H45 | 1.081719 |
| C27 | C28 | 1.388486 |
| C27 | H46 | 1.081791 |
| C28 | H47 | 1.081492 |
Solvation input
| CPCM Dielectric | -0.03769594Eh |
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 | -2050.67104880 | Eh |
| Nuclear Repulsion | 2931.15790071 | Eh |
| Electronic Energy | -4981.82894951 | Eh |
| One Electron Energy | -8637.61989774 | Eh |
| Two Electron Energy | 3655.79094823 | Eh |
| Potential Energy | -4095.14456590 | Eh |
| Kinetic Energy | 2044.47351710 | Eh |
| Virial Ratio | 2.00303136 | |
| Dispersion correction | -0.028931760 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.22074 | -14.72247 | -0.50173 |
| y | 9.83417 | -8.80862 | 1.02556 |
| z | 8.14858 | -6.87425 | 1.27433 |
| μ [Debye] | 4.34893 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6710488 | Eh |
| Final Single Point Energy | -2050.69998056 | |
| CPCM Dielectric | -0.03769594 | Eh |
| Nuclear Repulsion | 2931.15790071 | Eh |
| Dispersion correction | -0.028931760 | Eh |
Report data
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