GENERAL INFO
| Title: | Cypermethrin_theta_CONF101_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421380 |
| 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 | 1.721107 |
| Cl2 | C14 | 1.722400 |
| O3 | C15 | 1.417588 |
| O3 | C13 | 1.345418 |
| O4 | C13 | 1.204971 |
| O5 | C20 | 1.367194 |
| O5 | C23 | 1.374011 |
| N6 | C17 | 1.149922 |
| C7 | C8 | 1.501069 |
| C7 | C9 | 1.517921 |
| C7 | C10 | 1.508615 |
| C7 | C11 | 1.508863 |
| C8 | C12 | 1.467685 |
| C8 | H29 | 1.084126 |
| C8 | C9 | 1.515824 |
| C9 | H30 | 1.083885 |
| C9 | C13 | 1.470751 |
| C10 | H31 | 1.091256 |
| C10 | H32 | 1.087644 |
| C10 | H33 | 1.091673 |
| C11 | H35 | 1.089020 |
| C11 | H34 | 1.091063 |
| C11 | H36 | 1.091442 |
| C12 | H37 | 1.083455 |
| C12 | C14 | 1.326840 |
| C15 | C16 | 1.513369 |
| C15 | C17 | 1.464187 |
| C15 | H38 | 1.095342 |
| C16 | C19 | 1.389045 |
| C16 | C18 | 1.387008 |
| C18 | C20 | 1.389017 |
| C18 | H39 | 1.083528 |
| C19 | H40 | 1.081813 |
| C19 | C21 | 1.386651 |
| C20 | C22 | 1.387483 |
| C21 | H41 | 1.081546 |
| C21 | C22 | 1.386290 |
| C22 | H42 | 1.082396 |
| C23 | C24 | 1.389431 |
| C23 | C25 | 1.387475 |
| C24 | C26 | 1.387659 |
| C24 | H43 | 1.082712 |
| C25 | C27 | 1.387689 |
| C25 | H44 | 1.082604 |
| C26 | C28 | 1.388724 |
| C26 | H45 | 1.082058 |
| C27 | C28 | 1.388019 |
| C27 | H46 | 1.082134 |
| C28 | H47 | 1.081655 |
Solvation input
| CPCM Dielectric | -0.03774308Eh |
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 | -2050.67279995 | Eh |
| Nuclear Repulsion | 2667.92263927 | Eh |
| Electronic Energy | -4718.59543921 | Eh |
| One Electron Energy | -8111.13283415 | Eh |
| Two Electron Energy | 3392.53739493 | Eh |
| Potential Energy | -4095.12226442 | Eh |
| Kinetic Energy | 2044.44946447 | Eh |
| Virial Ratio | 2.00304402 | |
| Dispersion correction | -0.023402904 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.16246 | 23.46448 | -0.69797 |
| y | 26.51246 | -26.68134 | -0.16888 |
| z | -7.77754 | 6.54115 | -1.23639 |
| μ [Debye] | 3.63429 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67279995 | Eh |
| Final Single Point Energy | -2050.69620285 | |
| CPCM Dielectric | -0.03774308 | Eh |
| Nuclear Repulsion | 2667.92263927 | Eh |
| Dispersion correction | -0.023402904 | Eh |
Report data
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