GENERAL INFO
| Title: | Cypermethrin_beta_CONF246_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421947 |
| 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 | 1.720534 |
| Cl2 | C14 | 1.722977 |
| O3 | C15 | 1.420761 |
| O3 | C13 | 1.346700 |
| O4 | C13 | 1.202463 |
| O5 | C23 | 1.369093 |
| O5 | C20 | 1.362481 |
| N6 | C17 | 1.148887 |
| C7 | C8 | 1.501397 |
| C7 | C10 | 1.508350 |
| C7 | C11 | 1.509385 |
| C7 | C9 | 1.517340 |
| C8 | C12 | 1.468189 |
| C8 | C9 | 1.517471 |
| C8 | H29 | 1.084275 |
| C9 | H30 | 1.084057 |
| C9 | C13 | 1.473200 |
| C10 | H33 | 1.087443 |
| C10 | H31 | 1.091601 |
| C10 | H32 | 1.091391 |
| C11 | H35 | 1.091312 |
| C11 | H34 | 1.091591 |
| C11 | H36 | 1.089081 |
| C12 | H37 | 1.083546 |
| C12 | C14 | 1.326876 |
| C15 | H38 | 1.093328 |
| C15 | C16 | 1.508014 |
| C15 | C17 | 1.466822 |
| C16 | C19 | 1.387191 |
| C16 | C18 | 1.389987 |
| C18 | H39 | 1.084203 |
| C18 | C20 | 1.386536 |
| C19 | C21 | 1.388068 |
| C19 | H40 | 1.082608 |
| C20 | C22 | 1.391773 |
| C21 | C22 | 1.384805 |
| C21 | H41 | 1.081923 |
| C22 | H42 | 1.082520 |
| C23 | C24 | 1.389395 |
| C23 | C25 | 1.387823 |
| C24 | C26 | 1.387788 |
| C24 | H43 | 1.082997 |
| C25 | H44 | 1.082898 |
| C25 | C27 | 1.387345 |
| C26 | H45 | 1.082363 |
| C26 | C28 | 1.388349 |
| C27 | H46 | 1.082526 |
| C27 | C28 | 1.387878 |
| C28 | H47 | 1.082036 |
Solvation input
| CPCM Dielectric | -0.03063348Eh |
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 | -2050.68641115 | Eh |
| Nuclear Repulsion | 2625.17671284 | Eh |
| Electronic Energy | -4675.86312399 | Eh |
| One Electron Energy | -8025.64379875 | Eh |
| Two Electron Energy | 3349.78067476 | Eh |
| Potential Energy | -4095.14434635 | Eh |
| Kinetic Energy | 2044.45793520 | Eh |
| Virial Ratio | 2.00304652 | |
| Dispersion correction | -0.021937866 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.03539 | -19.56980 | -0.53440 |
| y | 18.04989 | -16.80822 | 1.24167 |
| z | -17.45237 | 17.90634 | 0.45397 |
| μ [Debye] | 3.62454 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68641115 | Eh |
| Final Single Point Energy | -2050.70834901 | |
| CPCM Dielectric | -0.03063348 | Eh |
| Nuclear Repulsion | 2625.17671284 | Eh |
| Dispersion correction | -0.021937866 | Eh |
Report data
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