GENERAL INFO
| Title: | Cypermethrin_theta_CONF34_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457837 |
| 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 | 1.720812 |
| Cl2 | C14 | 1.721087 |
| O3 | C15 | 1.422664 |
| O3 | C13 | 1.341500 |
| O4 | C13 | 1.206932 |
| O5 | C20 | 1.374746 |
| O5 | C23 | 1.370710 |
| N6 | C17 | 1.150258 |
| C7 | C11 | 1.510867 |
| C7 | C8 | 1.499719 |
| C7 | C9 | 1.512975 |
| C7 | C10 | 1.508789 |
| C8 | H29 | 1.083248 |
| C8 | C12 | 1.466465 |
| C8 | C9 | 1.525956 |
| C9 | H30 | 1.083993 |
| C9 | C13 | 1.471317 |
| C10 | H33 | 1.091276 |
| C10 | H32 | 1.086694 |
| C10 | H31 | 1.091224 |
| C11 | H36 | 1.089173 |
| C11 | H35 | 1.090987 |
| C11 | H34 | 1.091176 |
| C12 | H37 | 1.083356 |
| C12 | C14 | 1.327757 |
| C15 | C16 | 1.510974 |
| C15 | H38 | 1.094330 |
| C15 | C17 | 1.463078 |
| C16 | C18 | 1.391355 |
| C16 | C19 | 1.385711 |
| C18 | C20 | 1.381964 |
| C18 | H39 | 1.084069 |
| C19 | C21 | 1.389058 |
| C19 | H40 | 1.082343 |
| C20 | C22 | 1.388719 |
| C21 | H41 | 1.081495 |
| C21 | C22 | 1.385348 |
| C22 | H42 | 1.082683 |
| C23 | C25 | 1.390114 |
| C23 | C24 | 1.389261 |
| C24 | C26 | 1.389166 |
| C24 | H43 | 1.082144 |
| C25 | C27 | 1.385757 |
| C25 | H44 | 1.082927 |
| C26 | H45 | 1.082212 |
| C26 | C28 | 1.386761 |
| C27 | C28 | 1.389328 |
| C27 | H46 | 1.082292 |
| C28 | H47 | 1.081659 |
Solvation input
| CPCM Dielectric | -0.03850968Eh |
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 | -2050.66966651 | Eh |
| Nuclear Repulsion | 2968.29194180 | Eh |
| Electronic Energy | -5018.96160831 | Eh |
| One Electron Energy | -8712.19402772 | Eh |
| Two Electron Energy | 3693.23241941 | Eh |
| Potential Energy | -4095.12514651 | Eh |
| Kinetic Energy | 2044.45548000 | Eh |
| Virial Ratio | 2.00303953 | |
| Dispersion correction | -0.030059781 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.34148 | 8.00356 | 0.66208 |
| y | -11.34452 | 10.57347 | -0.77105 |
| z | 10.18284 | -8.38768 | 1.79516 |
| μ [Debye] | 5.24341 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66966651 | Eh |
| Final Single Point Energy | -2050.69972629 | |
| CPCM Dielectric | -0.03850968 | Eh |
| Nuclear Repulsion | 2968.2919418 | Eh |
| Dispersion correction | -0.030059781 | Eh |
Report data
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