GENERAL INFO
| Title: | Cypermethrin_theta_CONF89_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457883 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721160 |
| Cl2 | C14 | 1.719015 |
| O3 | C13 | 1.339350 |
| O3 | C15 | 1.420746 |
| O4 | C13 | 1.207545 |
| O5 | C23 | 1.376952 |
| O5 | C20 | 1.367404 |
| N6 | C17 | 1.149912 |
| C7 | C10 | 1.509188 |
| C7 | C8 | 1.488381 |
| C7 | C11 | 1.510819 |
| C7 | C9 | 1.520446 |
| C8 | C12 | 1.478604 |
| C8 | H29 | 1.087910 |
| C8 | C9 | 1.519720 |
| C9 | C13 | 1.469327 |
| C9 | H30 | 1.083829 |
| C10 | H32 | 1.091354 |
| C10 | H33 | 1.086788 |
| C10 | H31 | 1.090968 |
| C11 | H35 | 1.090927 |
| C11 | H36 | 1.090382 |
| C11 | H34 | 1.091350 |
| C12 | C14 | 1.324467 |
| C12 | H37 | 1.084188 |
| C15 | C17 | 1.463326 |
| C15 | H38 | 1.094177 |
| C15 | C16 | 1.509684 |
| C16 | C18 | 1.391226 |
| C16 | C19 | 1.385887 |
| C18 | C20 | 1.386429 |
| C18 | H39 | 1.084251 |
| C19 | H40 | 1.082242 |
| C19 | C21 | 1.388821 |
| C20 | C22 | 1.390566 |
| C21 | C22 | 1.384241 |
| C21 | H41 | 1.081562 |
| C22 | H42 | 1.082435 |
| C23 | C25 | 1.385520 |
| C23 | C24 | 1.388519 |
| C24 | C26 | 1.387117 |
| C24 | H43 | 1.082446 |
| C25 | C27 | 1.388800 |
| C25 | H44 | 1.082594 |
| C26 | H45 | 1.082222 |
| C26 | C28 | 1.389356 |
| C27 | H46 | 1.082001 |
| C27 | C28 | 1.387592 |
| C28 | H47 | 1.081714 |
Solvation input
| CPCM Dielectric | -0.03634382Eh |
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 | -2050.66810367 | Eh |
| Nuclear Repulsion | 2972.99949666 | Eh |
| Electronic Energy | -5023.66760033 | Eh |
| One Electron Energy | -8721.11978488 | Eh |
| Two Electron Energy | 3697.45218455 | Eh |
| Potential Energy | -4095.14103934 | Eh |
| Kinetic Energy | 2044.47293567 | Eh |
| Virial Ratio | 2.00303020 | |
| Dispersion correction | -0.030205541 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.17393 | 1.79884 | 1.62491 |
| y | -8.85542 | 8.23228 | -0.62314 |
| z | -19.54509 | 19.54123 | -0.00386 |
| μ [Debye] | 4.42349 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66810367 | Eh |
| Final Single Point Energy | -2050.69830921 | |
| CPCM Dielectric | -0.03634382 | Eh |
| Nuclear Repulsion | 2972.99949666 | Eh |
| Dispersion correction | -0.030205541 | Eh |
Report data
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