GENERAL INFO
| Title: | Cypermethrin_theta_CONF100_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421381 |
| 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 | 1.721026 |
| Cl2 | C14 | 1.722863 |
| O3 | C15 | 1.418128 |
| O3 | C13 | 1.345430 |
| O4 | C13 | 1.205158 |
| O5 | C20 | 1.365993 |
| O5 | C23 | 1.373618 |
| N6 | C17 | 1.149956 |
| C7 | C8 | 1.501714 |
| C7 | C9 | 1.517911 |
| C7 | C10 | 1.508539 |
| C7 | C11 | 1.508693 |
| C8 | C12 | 1.467494 |
| C8 | H29 | 1.084219 |
| C8 | C9 | 1.514619 |
| C9 | H30 | 1.083958 |
| C9 | C13 | 1.470847 |
| C10 | H31 | 1.090944 |
| C10 | H32 | 1.087448 |
| C10 | H33 | 1.091407 |
| C11 | H36 | 1.088790 |
| C11 | H35 | 1.090955 |
| C11 | H34 | 1.091291 |
| C12 | H37 | 1.083388 |
| C12 | C14 | 1.326615 |
| C15 | C16 | 1.513183 |
| C15 | C17 | 1.464145 |
| C15 | H38 | 1.095154 |
| C16 | C19 | 1.388915 |
| C16 | C18 | 1.386988 |
| C18 | C20 | 1.389197 |
| C18 | H39 | 1.083253 |
| C19 | H40 | 1.081907 |
| C19 | C21 | 1.386524 |
| C20 | C22 | 1.387964 |
| C21 | H41 | 1.081598 |
| C21 | C22 | 1.385914 |
| C22 | H42 | 1.082409 |
| C23 | C24 | 1.389413 |
| C23 | C25 | 1.387548 |
| C24 | C26 | 1.387731 |
| C24 | H43 | 1.082606 |
| C25 | C27 | 1.387525 |
| C25 | H44 | 1.082602 |
| C26 | C28 | 1.388618 |
| C26 | H45 | 1.082003 |
| C27 | C28 | 1.387943 |
| C27 | H46 | 1.082102 |
| C28 | H47 | 1.081643 |
Solvation input
| CPCM Dielectric | -0.03785932Eh |
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 | -2050.67268315 | Eh |
| Nuclear Repulsion | 2672.15080920 | Eh |
| Electronic Energy | -4722.82349235 | Eh |
| One Electron Energy | -8119.59102010 | Eh |
| Two Electron Energy | 3396.76752775 | Eh |
| Potential Energy | -4095.12566625 | Eh |
| Kinetic Energy | 2044.45298310 | Eh |
| Virial Ratio | 2.00304223 | |
| Dispersion correction | -0.023494294 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.40525 | 22.86965 | -0.53560 |
| y | 26.51840 | -26.62887 | -0.11047 |
| z | -8.09506 | 6.88036 | -1.21470 |
| μ [Debye] | 3.38601 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67268315 | Eh |
| Final Single Point Energy | -2050.69617745 | |
| CPCM Dielectric | -0.03785932 | Eh |
| Nuclear Repulsion | 2672.1508092 | Eh |
| Dispersion correction | -0.023494294 | Eh |
Report data
This HTML file
