GENERAL INFO
| Title: | Cypermethrin_beta_CONF133_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421825 |
| 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 | 1.721312 |
| Cl2 | C14 | 1.722483 |
| O3 | C13 | 1.344702 |
| O3 | C15 | 1.423018 |
| O4 | C13 | 1.205571 |
| O5 | C23 | 1.374635 |
| O5 | C20 | 1.366746 |
| N6 | C17 | 1.150154 |
| C7 | C8 | 1.499619 |
| C7 | C10 | 1.508327 |
| C7 | C11 | 1.509657 |
| C7 | C9 | 1.517066 |
| C8 | C12 | 1.467362 |
| C8 | H29 | 1.083994 |
| C8 | C9 | 1.519261 |
| C9 | H30 | 1.083762 |
| C9 | C13 | 1.470545 |
| C10 | H31 | 1.091307 |
| C10 | H32 | 1.091150 |
| C10 | H33 | 1.087152 |
| C11 | H35 | 1.090924 |
| C11 | H36 | 1.088895 |
| C11 | H34 | 1.091204 |
| C12 | H37 | 1.083502 |
| C12 | C14 | 1.326822 |
| C15 | C17 | 1.463534 |
| C15 | H38 | 1.094845 |
| C15 | C16 | 1.510826 |
| C16 | C19 | 1.386430 |
| C16 | C18 | 1.390142 |
| C18 | C20 | 1.387341 |
| C18 | H39 | 1.083978 |
| C19 | C21 | 1.387697 |
| C19 | H40 | 1.082170 |
| C20 | C22 | 1.389901 |
| C21 | C22 | 1.384430 |
| C21 | H41 | 1.081581 |
| C22 | H42 | 1.082470 |
| C23 | C24 | 1.389338 |
| C23 | C25 | 1.386676 |
| C24 | H43 | 1.082762 |
| C24 | C26 | 1.387384 |
| C25 | H44 | 1.082532 |
| C25 | C27 | 1.387938 |
| C26 | H45 | 1.082035 |
| C26 | C28 | 1.388915 |
| C27 | C28 | 1.387924 |
| C27 | H46 | 1.082043 |
| C28 | H47 | 1.081718 |
Solvation input
| CPCM Dielectric | -0.03708548Eh |
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 | -2050.67292817 | Eh |
| Nuclear Repulsion | 2751.40822726 | Eh |
| Electronic Energy | -4802.08115543 | Eh |
| One Electron Energy | -8278.58056324 | Eh |
| Two Electron Energy | 3476.49940781 | Eh |
| Potential Energy | -4095.12457103 | Eh |
| Kinetic Energy | 2044.45164286 | Eh |
| Virial Ratio | 2.00304301 | |
| Dispersion correction | -0.023271315 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.41073 | -15.81470 | -0.40396 |
| y | -3.94967 | 3.04592 | -0.90375 |
| z | -16.85865 | 16.58855 | -0.27010 |
| μ [Debye] | 2.60816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67292817 | Eh |
| Final Single Point Energy | -2050.69619948 | |
| CPCM Dielectric | -0.03708548 | Eh |
| Nuclear Repulsion | 2751.40822726 | Eh |
| Dispersion correction | -0.023271315 | Eh |
Report data
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