GENERAL INFO
| Title: | Cypermethrin_beta_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457170 |
| 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 | 1.719804 |
| Cl2 | C14 | 1.724035 |
| O3 | C15 | 1.424466 |
| O3 | C13 | 1.346728 |
| O4 | C13 | 1.203156 |
| O5 | C23 | 1.370544 |
| O5 | C20 | 1.363270 |
| N6 | C17 | 1.148344 |
| C7 | C10 | 1.508850 |
| C7 | C8 | 1.499394 |
| C7 | C11 | 1.509998 |
| C7 | C9 | 1.515853 |
| C8 | H29 | 1.084027 |
| C8 | C9 | 1.520996 |
| C8 | C12 | 1.467199 |
| C9 | H30 | 1.083958 |
| C9 | C13 | 1.472490 |
| C10 | H33 | 1.087426 |
| C10 | H31 | 1.091790 |
| C10 | H32 | 1.091817 |
| C11 | H34 | 1.091426 |
| C11 | H35 | 1.089320 |
| C11 | H36 | 1.091637 |
| C12 | C14 | 1.327409 |
| C12 | H37 | 1.083733 |
| C15 | C16 | 1.511963 |
| C15 | H38 | 1.094509 |
| C15 | C17 | 1.463456 |
| C16 | C18 | 1.391169 |
| C16 | C19 | 1.386960 |
| C18 | C20 | 1.385836 |
| C18 | H39 | 1.083731 |
| C19 | H40 | 1.082258 |
| C19 | C21 | 1.389122 |
| C20 | C22 | 1.389208 |
| C21 | C22 | 1.383389 |
| C21 | H41 | 1.081801 |
| C22 | H42 | 1.082583 |
| C23 | C24 | 1.387074 |
| C23 | C25 | 1.390162 |
| C24 | H43 | 1.082877 |
| C24 | C26 | 1.387639 |
| C25 | H44 | 1.082996 |
| C25 | C27 | 1.387551 |
| C26 | C28 | 1.387655 |
| C26 | H45 | 1.082380 |
| C27 | H46 | 1.082572 |
| C27 | C28 | 1.388529 |
| C28 | H47 | 1.081366 |
Solvation input
| CPCM Dielectric | -0.02877684Eh |
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 | -2050.68543465 | Eh |
| Nuclear Repulsion | 2874.45881321 | Eh |
| Electronic Energy | -4925.14424786 | Eh |
| One Electron Energy | -8523.93298544 | Eh |
| Two Electron Energy | 3598.78873759 | Eh |
| Potential Energy | -4095.14360923 | Eh |
| Kinetic Energy | 2044.45817458 | Eh |
| Virial Ratio | 2.00304592 | |
| Dispersion correction | -0.027274003 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.28411 | -12.22295 | -0.93884 |
| y | -11.40353 | 11.56509 | 0.16155 |
| z | -4.31876 | 3.54334 | -0.77542 |
| μ [Debye] | 3.12217 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68543465 | Eh |
| Final Single Point Energy | -2050.71270865 | |
| CPCM Dielectric | -0.02877684 | Eh |
| Nuclear Repulsion | 2874.45881321 | Eh |
| Dispersion correction | -0.027274003 | Eh |
Report data
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