GENERAL INFO
| Title: | Cypermethrin_theta_CONF171_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457688 |
| 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 | 1.722098 |
| Cl2 | C14 | 1.722238 |
| O3 | C15 | 1.420722 |
| O3 | C13 | 1.339375 |
| O4 | C13 | 1.204516 |
| O5 | C23 | 1.369408 |
| O5 | C20 | 1.360986 |
| N6 | C17 | 1.148246 |
| C7 | C9 | 1.516236 |
| C7 | C8 | 1.498509 |
| C7 | C11 | 1.510558 |
| C7 | C10 | 1.510038 |
| C8 | C9 | 1.524334 |
| C8 | H29 | 1.083172 |
| C8 | C12 | 1.467376 |
| C9 | H30 | 1.084136 |
| C9 | C13 | 1.473726 |
| C10 | H32 | 1.091336 |
| C10 | H31 | 1.091559 |
| C10 | H33 | 1.087091 |
| C11 | H34 | 1.091531 |
| C11 | H36 | 1.089339 |
| C11 | H35 | 1.091188 |
| C12 | C14 | 1.327250 |
| C12 | H37 | 1.083252 |
| C15 | C16 | 1.511494 |
| C15 | H38 | 1.094690 |
| C15 | C17 | 1.463861 |
| C16 | C18 | 1.386563 |
| C16 | C19 | 1.389922 |
| C18 | H39 | 1.083122 |
| C18 | C20 | 1.390098 |
| C19 | H40 | 1.082865 |
| C19 | C21 | 1.385579 |
| C20 | C22 | 1.388554 |
| C21 | C22 | 1.385981 |
| C21 | H41 | 1.081940 |
| C22 | H42 | 1.082799 |
| C23 | C24 | 1.389770 |
| C23 | C25 | 1.387548 |
| C24 | H43 | 1.083106 |
| C24 | C26 | 1.387466 |
| C25 | C27 | 1.387476 |
| C25 | H44 | 1.082946 |
| C26 | H45 | 1.082401 |
| C26 | C28 | 1.388664 |
| C27 | H46 | 1.082409 |
| C27 | C28 | 1.387786 |
| C28 | H47 | 1.082078 |
Solvation input
| CPCM Dielectric | -0.03139253Eh |
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 | -2050.68370267 | Eh |
| Nuclear Repulsion | 2764.58299822 | Eh |
| Electronic Energy | -4815.26670089 | Eh |
| One Electron Energy | -8304.40376385 | Eh |
| Two Electron Energy | 3489.13706296 | Eh |
| Potential Energy | -4095.15673562 | Eh |
| Kinetic Energy | 2044.47303295 | Eh |
| Virial Ratio | 2.00303779 | |
| Dispersion correction | -0.024766187 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.64953 | 6.00414 | 1.35461 |
| y | 2.07446 | -2.76286 | -0.68839 |
| z | 29.50932 | -28.46896 | 1.04036 |
| μ [Debye] | 4.68078 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68370267 | Eh |
| Final Single Point Energy | -2050.70846886 | |
| CPCM Dielectric | -0.03139253 | Eh |
| Nuclear Repulsion | 2764.58299822 | Eh |
| Dispersion correction | -0.024766187 | Eh |
Report data
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