GENERAL INFO
| Title: | Cypermethrin_theta_CONF301_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421456 |
| 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 | 1.720047 |
| Cl2 | C14 | 1.720214 |
| O3 | C15 | 1.425436 |
| O3 | C13 | 1.344400 |
| O4 | C13 | 1.204199 |
| O5 | C23 | 1.369764 |
| O5 | C20 | 1.365521 |
| N6 | C17 | 1.148436 |
| C7 | C9 | 1.524021 |
| C7 | C11 | 1.509607 |
| C7 | C8 | 1.488782 |
| C7 | C10 | 1.508714 |
| C8 | H29 | 1.087508 |
| C8 | C9 | 1.514295 |
| C8 | C12 | 1.479457 |
| C9 | H30 | 1.083856 |
| C9 | C13 | 1.470165 |
| C10 | H31 | 1.091318 |
| C10 | H32 | 1.091653 |
| C10 | H33 | 1.087316 |
| C11 | H36 | 1.091349 |
| C11 | H35 | 1.091782 |
| C11 | H34 | 1.090494 |
| C12 | C14 | 1.325242 |
| C12 | H37 | 1.084343 |
| C15 | C17 | 1.464562 |
| C15 | C16 | 1.508663 |
| C15 | H38 | 1.094299 |
| C16 | C19 | 1.388634 |
| C16 | C18 | 1.389450 |
| C18 | C20 | 1.386899 |
| C18 | H39 | 1.084431 |
| C19 | H40 | 1.081982 |
| C19 | C21 | 1.387086 |
| C20 | C22 | 1.387807 |
| C21 | C22 | 1.385911 |
| C21 | H41 | 1.081878 |
| C22 | H42 | 1.082677 |
| C23 | C25 | 1.389837 |
| C23 | C24 | 1.387623 |
| C24 | H43 | 1.082899 |
| C24 | C26 | 1.387602 |
| C25 | H44 | 1.082878 |
| C25 | C27 | 1.387410 |
| C26 | C28 | 1.388008 |
| C26 | H45 | 1.082406 |
| C27 | C28 | 1.388223 |
| C27 | H46 | 1.082417 |
| C28 | H47 | 1.082014 |
Solvation input
| CPCM Dielectric | -0.02918393Eh |
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 | -2050.68431098 | Eh |
| Nuclear Repulsion | 2737.82665840 | Eh |
| Electronic Energy | -4788.51096939 | Eh |
| One Electron Energy | -8251.58196693 | Eh |
| Two Electron Energy | 3463.07099754 | Eh |
| Potential Energy | -4095.16549810 | Eh |
| Kinetic Energy | 2044.48118712 | Eh |
| Virial Ratio | 2.00303408 | |
| Dispersion correction | -0.024267711 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.82487 | 11.45131 | -0.37356 |
| y | 18.52360 | -19.27999 | -0.75639 |
| z | 27.79730 | -25.82261 | 1.97469 |
| μ [Debye] | 5.45810 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68431098 | Eh |
| Final Single Point Energy | -2050.7085787 | |
| CPCM Dielectric | -0.02918393 | Eh |
| Nuclear Repulsion | 2737.8266584 | Eh |
| Dispersion correction | -0.024267711 | Eh |
Report data
This HTML file
