GENERAL INFO
| Title: | Cypermethrin_theta_CONF15_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457821 |
| 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 | 1.720701 |
| Cl2 | C14 | 1.723605 |
| O3 | C15 | 1.415704 |
| O3 | C13 | 1.338679 |
| O4 | C13 | 1.206810 |
| O5 | C20 | 1.366668 |
| O5 | C23 | 1.372545 |
| N6 | C17 | 1.149890 |
| C7 | C8 | 1.497644 |
| C7 | C11 | 1.510075 |
| C7 | C9 | 1.517650 |
| C7 | C10 | 1.509843 |
| C8 | H29 | 1.083201 |
| C8 | C12 | 1.467346 |
| C8 | C9 | 1.524262 |
| C9 | H30 | 1.083810 |
| C9 | C13 | 1.471322 |
| C10 | H33 | 1.091073 |
| C10 | H32 | 1.086891 |
| C10 | H31 | 1.091106 |
| C11 | H34 | 1.089202 |
| C11 | H36 | 1.090917 |
| C11 | H35 | 1.091206 |
| C12 | C14 | 1.327407 |
| C12 | H37 | 1.083434 |
| C15 | H38 | 1.094944 |
| C15 | C17 | 1.464313 |
| C15 | C16 | 1.512418 |
| C16 | C18 | 1.389776 |
| C16 | C19 | 1.386934 |
| C18 | C20 | 1.388071 |
| C18 | H39 | 1.083294 |
| C19 | H40 | 1.082443 |
| C19 | C21 | 1.387189 |
| C20 | C22 | 1.389488 |
| C21 | H41 | 1.081533 |
| C21 | C22 | 1.384975 |
| C22 | H42 | 1.082368 |
| C23 | C24 | 1.388187 |
| C23 | C25 | 1.389498 |
| C24 | C26 | 1.386234 |
| C24 | H43 | 1.082720 |
| C25 | C27 | 1.388292 |
| C25 | H44 | 1.082349 |
| C26 | H45 | 1.082072 |
| C26 | C28 | 1.388187 |
| C27 | C28 | 1.388201 |
| C27 | H46 | 1.082164 |
| C28 | H47 | 1.081726 |
Solvation input
| CPCM Dielectric | -0.03735696Eh |
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 | -2050.66986332 | Eh |
| Nuclear Repulsion | 2910.79643750 | Eh |
| Electronic Energy | -4961.46630081 | Eh |
| One Electron Energy | -8597.10220684 | Eh |
| Two Electron Energy | 3635.63590603 | Eh |
| Potential Energy | -4095.12927547 | Eh |
| Kinetic Energy | 2044.45941216 | Eh |
| Virial Ratio | 2.00303770 | |
| Dispersion correction | -0.027349876 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.82098 | 13.10899 | 0.28801 |
| y | -11.91241 | 10.76082 | -1.15159 |
| z | -4.44377 | 5.00351 | 0.55973 |
| μ [Debye] | 3.33588 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66986332 | Eh |
| Final Single Point Energy | -2050.69721319 | |
| CPCM Dielectric | -0.03735696 | Eh |
| Nuclear Repulsion | 2910.7964375 | Eh |
| Dispersion correction | -0.027349876 | Eh |
Report data
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