GENERAL INFO
| Title: | Cypermethrin_theta_CONF320_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457732 |
| 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 | 1.718879 |
| Cl2 | C14 | 1.720559 |
| O3 | C13 | 1.344601 |
| O3 | C15 | 1.426439 |
| O4 | C13 | 1.204302 |
| O5 | C23 | 1.373384 |
| O5 | C20 | 1.359259 |
| N6 | C17 | 1.148258 |
| C7 | C10 | 1.508305 |
| C7 | C11 | 1.508954 |
| C7 | C9 | 1.525107 |
| C7 | C8 | 1.489490 |
| C8 | C12 | 1.479681 |
| C8 | H29 | 1.087588 |
| C8 | C9 | 1.510636 |
| C9 | C13 | 1.470399 |
| C9 | H30 | 1.083974 |
| C10 | H33 | 1.087928 |
| C10 | H32 | 1.091573 |
| C10 | H31 | 1.091550 |
| C11 | H35 | 1.091620 |
| C11 | H34 | 1.090351 |
| C11 | H36 | 1.091267 |
| C12 | C14 | 1.324914 |
| C12 | H37 | 1.084278 |
| C15 | H38 | 1.093989 |
| C15 | C17 | 1.464846 |
| C15 | C16 | 1.507866 |
| C16 | C18 | 1.390887 |
| C16 | C19 | 1.387878 |
| C18 | C20 | 1.388976 |
| C18 | H39 | 1.082361 |
| C19 | H40 | 1.082995 |
| C19 | C21 | 1.387468 |
| C20 | C22 | 1.390771 |
| C21 | H41 | 1.081842 |
| C21 | C22 | 1.383939 |
| C22 | H42 | 1.082944 |
| C23 | C24 | 1.388309 |
| C23 | C25 | 1.385217 |
| C24 | H43 | 1.083270 |
| C24 | C26 | 1.386976 |
| C25 | H44 | 1.082882 |
| C25 | C27 | 1.388853 |
| C26 | H45 | 1.082218 |
| C26 | C28 | 1.389349 |
| C27 | H46 | 1.082339 |
| C27 | C28 | 1.387494 |
| C28 | H47 | 1.082096 |
Solvation input
| CPCM Dielectric | -0.02883039Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68460651 | Eh |
| Nuclear Repulsion | 2759.63029641 | Eh |
| Electronic Energy | -4810.31490292 | Eh |
| One Electron Energy | -8294.91148667 | Eh |
| Two Electron Energy | 3484.59658375 | Eh |
| Potential Energy | -4095.16378979 | Eh |
| Kinetic Energy | 2044.47918328 | Eh |
| Virial Ratio | 2.00303521 | |
| Dispersion correction | -0.024270168 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.59399 | -5.73930 | 1.85469 |
| y | 36.13590 | -34.74960 | 1.38630 |
| z | -8.79653 | 7.62068 | -1.17586 |
| μ [Debye] | 6.60101 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68460651 | Eh |
| Final Single Point Energy | -2050.70887667 | |
| CPCM Dielectric | -0.02883039 | Eh |
| Nuclear Repulsion | 2759.63029641 | Eh |
| Dispersion correction | -0.024270168 | Eh |
Report data
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