GENERAL INFO
| Title: | Cypermethrin_beta_CONF95_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421845 |
| 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 | 1.722256 |
| Cl2 | C14 | 1.723885 |
| O3 | C15 | 1.415764 |
| O3 | C13 | 1.339278 |
| O4 | C13 | 1.204725 |
| O5 | C20 | 1.360076 |
| O5 | C23 | 1.371453 |
| N6 | C17 | 1.148700 |
| C7 | C10 | 1.509472 |
| C7 | C11 | 1.508996 |
| C7 | C8 | 1.500079 |
| C7 | C9 | 1.516445 |
| C8 | H29 | 1.082954 |
| C8 | C9 | 1.519768 |
| C8 | C12 | 1.467462 |
| C9 | H30 | 1.084271 |
| C9 | C13 | 1.474127 |
| C10 | H33 | 1.087915 |
| C10 | H31 | 1.091506 |
| C10 | H32 | 1.091490 |
| C11 | H36 | 1.089440 |
| C11 | H35 | 1.091344 |
| C11 | H34 | 1.091645 |
| C12 | H37 | 1.083316 |
| C12 | C14 | 1.327411 |
| C15 | H38 | 1.094231 |
| C15 | C17 | 1.470315 |
| C15 | C16 | 1.509583 |
| C16 | C19 | 1.386009 |
| C16 | C18 | 1.391574 |
| C18 | C20 | 1.387793 |
| C18 | H39 | 1.083438 |
| C19 | C21 | 1.388907 |
| C19 | H40 | 1.082376 |
| C20 | C22 | 1.391921 |
| C21 | H41 | 1.081899 |
| C21 | C22 | 1.382680 |
| C22 | H42 | 1.082758 |
| C23 | C24 | 1.389087 |
| C23 | C25 | 1.386260 |
| C24 | H43 | 1.082896 |
| C24 | C26 | 1.387145 |
| C25 | C27 | 1.388448 |
| C25 | H44 | 1.082597 |
| C26 | C28 | 1.388413 |
| C26 | H45 | 1.082212 |
| C27 | H46 | 1.082080 |
| C27 | C28 | 1.387436 |
| C28 | H47 | 1.081952 |
Solvation input
| CPCM Dielectric | -0.03361320Eh |
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 | -2050.68494650 | Eh |
| Nuclear Repulsion | 2883.30059301 | Eh |
| Electronic Energy | -4933.98553951 | Eh |
| One Electron Energy | -8541.98624336 | Eh |
| Two Electron Energy | 3608.00070385 | Eh |
| Potential Energy | -4095.15844441 | Eh |
| Kinetic Energy | 2044.47349791 | Eh |
| Virial Ratio | 2.00303817 | |
| Dispersion correction | -0.026453289 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.57437 | -14.71853 | -0.14416 |
| y | -9.56990 | 8.93678 | -0.63312 |
| z | 13.25187 | -10.71575 | 2.53612 |
| μ [Debye] | 6.65425 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6849465 | Eh |
| Final Single Point Energy | -2050.71139979 | |
| CPCM Dielectric | -0.0336132 | Eh |
| Nuclear Repulsion | 2883.30059301 | Eh |
| Dispersion correction | -0.026453289 | Eh |
Report data
This HTML file
