GENERAL INFO
| Title: | Cypermethrin_theta_CONF31_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421346 |
| 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 | 1.721571 |
| Cl2 | C14 | 1.722627 |
| O3 | C13 | 1.345332 |
| O3 | C15 | 1.428362 |
| O4 | C13 | 1.205794 |
| O5 | C23 | 1.373820 |
| O5 | C20 | 1.369627 |
| N6 | C17 | 1.150294 |
| C7 | C11 | 1.509594 |
| C7 | C8 | 1.500504 |
| C7 | C10 | 1.509345 |
| C7 | C9 | 1.518482 |
| C8 | C12 | 1.467650 |
| C8 | H29 | 1.084381 |
| C8 | C9 | 1.516710 |
| C9 | C13 | 1.470730 |
| C9 | H30 | 1.084126 |
| C10 | H33 | 1.091294 |
| C10 | H32 | 1.091558 |
| C10 | H31 | 1.087387 |
| C11 | H34 | 1.091863 |
| C11 | H36 | 1.092168 |
| C11 | H35 | 1.089336 |
| C12 | C14 | 1.326922 |
| C12 | H37 | 1.083670 |
| C15 | H38 | 1.093997 |
| C15 | C17 | 1.464219 |
| C15 | C16 | 1.507889 |
| C16 | C19 | 1.391676 |
| C16 | C18 | 1.387478 |
| C18 | H39 | 1.083153 |
| C18 | C20 | 1.389094 |
| C19 | C21 | 1.384984 |
| C19 | H40 | 1.083054 |
| C20 | C22 | 1.385562 |
| C21 | H41 | 1.081635 |
| C21 | C22 | 1.387844 |
| C22 | H42 | 1.082401 |
| C23 | C24 | 1.387434 |
| C23 | C25 | 1.389769 |
| C24 | H43 | 1.082597 |
| C24 | C26 | 1.387402 |
| C25 | H44 | 1.082983 |
| C25 | C27 | 1.387939 |
| C26 | H45 | 1.082054 |
| C26 | C28 | 1.388278 |
| C27 | C28 | 1.388677 |
| C27 | H46 | 1.082579 |
| C28 | H47 | 1.081643 |
Solvation input
| CPCM Dielectric | -0.03633709Eh |
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 | -2050.67319735 | Eh |
| Nuclear Repulsion | 2764.76053677 | Eh |
| Electronic Energy | -4815.43373413 | Eh |
| One Electron Energy | -8304.58641227 | Eh |
| Two Electron Energy | 3489.15267814 | Eh |
| Potential Energy | -4095.10759055 | Eh |
| Kinetic Energy | 2044.43439320 | Eh |
| Virial Ratio | 2.00305160 | |
| Dispersion correction | -0.025340708 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.95428 | 6.10017 | 1.14589 |
| y | 32.06246 | -31.02913 | 1.03333 |
| z | -13.10369 | 11.44619 | -1.65751 |
| μ [Debye] | 5.75601 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67319735 | Eh |
| Final Single Point Energy | -2050.69853806 | |
| CPCM Dielectric | -0.03633709 | Eh |
| Nuclear Repulsion | 2764.76053677 | Eh |
| Dispersion correction | -0.025340708 | Eh |
Report data
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