GENERAL INFO
| Title: | Cypermethrin_theta_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421465 |
| 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 | 1.721330 |
| Cl2 | C14 | 1.722921 |
| O3 | C15 | 1.416957 |
| O3 | C13 | 1.347725 |
| O4 | C13 | 1.201958 |
| O5 | C20 | 1.363313 |
| O5 | C23 | 1.369940 |
| N6 | C17 | 1.148053 |
| C7 | C8 | 1.502454 |
| C7 | C11 | 1.509376 |
| C7 | C10 | 1.508839 |
| C7 | C9 | 1.517918 |
| C8 | C12 | 1.467912 |
| C8 | H29 | 1.084051 |
| C8 | C9 | 1.514401 |
| C9 | H30 | 1.084605 |
| C9 | C13 | 1.472905 |
| C10 | H33 | 1.088270 |
| C10 | H31 | 1.092692 |
| C10 | H32 | 1.091953 |
| C11 | H35 | 1.091705 |
| C11 | H34 | 1.089269 |
| C11 | H36 | 1.091575 |
| C12 | C14 | 1.326870 |
| C12 | H37 | 1.083605 |
| C15 | C16 | 1.516536 |
| C15 | H38 | 1.095901 |
| C15 | C17 | 1.465474 |
| C16 | C19 | 1.389402 |
| C16 | C18 | 1.389051 |
| C18 | C20 | 1.388966 |
| C18 | H39 | 1.082444 |
| C19 | C21 | 1.386920 |
| C19 | H40 | 1.082745 |
| C20 | C22 | 1.387787 |
| C21 | C22 | 1.384510 |
| C21 | H41 | 1.082068 |
| C22 | H42 | 1.082489 |
| C23 | C25 | 1.390180 |
| C23 | C24 | 1.388026 |
| C24 | H43 | 1.083395 |
| C24 | C26 | 1.387954 |
| C25 | H44 | 1.083382 |
| C25 | C27 | 1.387300 |
| C26 | H45 | 1.082781 |
| C26 | C28 | 1.388289 |
| C27 | H46 | 1.082592 |
| C27 | C28 | 1.389225 |
| C28 | H47 | 1.082028 |
Solvation input
| CPCM Dielectric | -0.02986561Eh |
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 | -2050.68554302 | Eh |
| Nuclear Repulsion | 2782.27857825 | Eh |
| Electronic Energy | -4832.96412127 | Eh |
| One Electron Energy | -8339.28608533 | Eh |
| Two Electron Energy | 3506.32196405 | Eh |
| Potential Energy | -4095.12555120 | Eh |
| Kinetic Energy | 2044.44000818 | Eh |
| Virial Ratio | 2.00305489 | |
| Dispersion correction | -0.026298602 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.49089 | 4.64156 | 1.15067 |
| y | 36.87347 | -34.93141 | 1.94207 |
| z | 3.78430 | -3.54676 | 0.23754 |
| μ [Debye] | 5.76943 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68554302 | Eh |
| Final Single Point Energy | -2050.71184162 | |
| CPCM Dielectric | -0.02986561 | Eh |
| Nuclear Repulsion | 2782.27857825 | Eh |
| Dispersion correction | -0.026298602 | Eh |
Report data
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