GENERAL INFO
| Title: | Cypermethrin_theta_CONF44_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421335 |
| 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 | 1.721458 |
| Cl2 | C14 | 1.722212 |
| O3 | C15 | 1.423338 |
| O3 | C13 | 1.342127 |
| O4 | C13 | 1.205941 |
| O5 | C20 | 1.369296 |
| O5 | C23 | 1.376862 |
| N6 | C17 | 1.150774 |
| C7 | C8 | 1.500206 |
| C7 | C10 | 1.508198 |
| C7 | C11 | 1.509477 |
| C7 | C9 | 1.518767 |
| C8 | H29 | 1.084408 |
| C8 | C12 | 1.469335 |
| C8 | C9 | 1.515417 |
| C9 | H30 | 1.083930 |
| C9 | C13 | 1.471791 |
| C10 | H33 | 1.087201 |
| C10 | H32 | 1.090580 |
| C10 | H31 | 1.091010 |
| C11 | H34 | 1.091168 |
| C11 | H36 | 1.089091 |
| C11 | H35 | 1.090726 |
| C12 | H37 | 1.083518 |
| C12 | C14 | 1.326294 |
| C15 | C16 | 1.511222 |
| C15 | H38 | 1.092111 |
| C15 | C17 | 1.465601 |
| C16 | C19 | 1.389667 |
| C16 | C18 | 1.390069 |
| C18 | C20 | 1.386696 |
| C18 | H39 | 1.081382 |
| C19 | C21 | 1.387441 |
| C19 | H40 | 1.082367 |
| C20 | C22 | 1.388219 |
| C21 | C22 | 1.385410 |
| C21 | H41 | 1.081630 |
| C22 | H42 | 1.082247 |
| C23 | C24 | 1.390254 |
| C23 | C25 | 1.386195 |
| C24 | H43 | 1.082856 |
| C24 | C26 | 1.386713 |
| C25 | C27 | 1.388379 |
| C25 | H44 | 1.082551 |
| C26 | H45 | 1.082245 |
| C26 | C28 | 1.389406 |
| C27 | H46 | 1.082015 |
| C27 | C28 | 1.387607 |
| C28 | H47 | 1.081272 |
Solvation input
| CPCM Dielectric | -0.04038379Eh |
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 | -2050.66942468 | Eh |
| Nuclear Repulsion | 2887.26238956 | Eh |
| Electronic Energy | -4937.93181424 | Eh |
| One Electron Energy | -8550.46915314 | Eh |
| Two Electron Energy | 3612.53733891 | Eh |
| Potential Energy | -4095.12628741 | Eh |
| Kinetic Energy | 2044.45686274 | Eh |
| Virial Ratio | 2.00303873 | |
| Dispersion correction | -0.027498610 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.86238 | 15.64643 | -0.21595 |
| y | -8.65200 | 7.46683 | -1.18516 |
| z | -1.26844 | 4.19749 | 2.92905 |
| μ [Debye] | 8.05015 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66942468 | Eh |
| Final Single Point Energy | -2050.69692329 | |
| CPCM Dielectric | -0.04038379 | Eh |
| Nuclear Repulsion | 2887.26238956 | Eh |
| Dispersion correction | -0.027498610 | Eh |
Report data
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