GENERAL INFO
| Title: | Cypermethrin_theta_CONF36_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421342 |
| 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 | 1.719624 |
| Cl2 | C14 | 1.721955 |
| O3 | C15 | 1.422298 |
| O3 | C13 | 1.340475 |
| O4 | C13 | 1.206750 |
| O5 | C20 | 1.374601 |
| O5 | C23 | 1.371416 |
| N6 | C17 | 1.149828 |
| C7 | C11 | 1.511226 |
| C7 | C8 | 1.499203 |
| C7 | C9 | 1.512789 |
| C7 | C10 | 1.509864 |
| C8 | H29 | 1.083376 |
| C8 | C12 | 1.466108 |
| C8 | C9 | 1.526926 |
| C9 | C13 | 1.470238 |
| C9 | H30 | 1.083955 |
| C10 | H31 | 1.091429 |
| C10 | H33 | 1.086921 |
| C10 | H32 | 1.091069 |
| C11 | H35 | 1.089089 |
| C11 | H34 | 1.091033 |
| C11 | H36 | 1.091040 |
| C12 | H37 | 1.083214 |
| C12 | C14 | 1.327244 |
| C15 | C16 | 1.510531 |
| C15 | C17 | 1.463282 |
| C15 | H38 | 1.094281 |
| C16 | C18 | 1.391746 |
| C16 | C19 | 1.385736 |
| C18 | C20 | 1.381894 |
| C18 | H39 | 1.084239 |
| C19 | C21 | 1.388872 |
| C19 | H40 | 1.082360 |
| C20 | C22 | 1.388877 |
| C21 | C22 | 1.384947 |
| C21 | H41 | 1.081411 |
| C22 | H42 | 1.082518 |
| C23 | C24 | 1.389141 |
| C23 | C25 | 1.389417 |
| C24 | H43 | 1.082212 |
| C24 | C26 | 1.388345 |
| C25 | H44 | 1.082917 |
| C25 | C27 | 1.386155 |
| C26 | H45 | 1.081993 |
| C26 | C28 | 1.387373 |
| C27 | H46 | 1.082271 |
| C27 | C28 | 1.389181 |
| C28 | H47 | 1.081681 |
Solvation input
| CPCM Dielectric | -0.03848942Eh |
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 | -2050.66954042 | Eh |
| Nuclear Repulsion | 2963.20372199 | Eh |
| Electronic Energy | -5013.87326241 | Eh |
| One Electron Energy | -8701.92536932 | Eh |
| Two Electron Energy | 3688.05210690 | Eh |
| Potential Energy | -4095.13823280 | Eh |
| Kinetic Energy | 2044.46869238 | Eh |
| Virial Ratio | 2.00303299 | |
| Dispersion correction | -0.029946804 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.65468 | 8.35728 | 0.70260 |
| y | -11.12255 | 10.36660 | -0.75595 |
| z | 8.25404 | -6.54527 | 1.70877 |
| μ [Debye] | 5.07407 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66954042 | Eh |
| Final Single Point Energy | -2050.69948722 | |
| CPCM Dielectric | -0.03848942 | Eh |
| Nuclear Repulsion | 2963.20372199 | Eh |
| Dispersion correction | -0.029946804 | Eh |
Report data
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