GENERAL INFO
| Title: | Cypermethrin_theta_CONF117_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421528 |
| 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 | 1.721304 |
| Cl2 | C14 | 1.722961 |
| O3 | C15 | 1.421616 |
| O3 | C13 | 1.343448 |
| O4 | C13 | 1.203406 |
| O5 | C23 | 1.368949 |
| O5 | C20 | 1.361209 |
| N6 | C17 | 1.148467 |
| C7 | C8 | 1.501258 |
| C7 | C11 | 1.509203 |
| C7 | C9 | 1.517976 |
| C7 | C10 | 1.508784 |
| C8 | H29 | 1.084148 |
| C8 | C9 | 1.514887 |
| C8 | C12 | 1.467769 |
| C9 | C13 | 1.471900 |
| C9 | H30 | 1.084264 |
| C10 | H33 | 1.091366 |
| C10 | H31 | 1.087598 |
| C10 | H32 | 1.091787 |
| C11 | H34 | 1.089377 |
| C11 | H35 | 1.091636 |
| C11 | H36 | 1.091399 |
| C12 | H37 | 1.083610 |
| C12 | C14 | 1.326985 |
| C15 | C16 | 1.511411 |
| C15 | H38 | 1.094985 |
| C15 | C17 | 1.464771 |
| C16 | C19 | 1.390006 |
| C16 | C18 | 1.386980 |
| C18 | C20 | 1.390435 |
| C18 | H39 | 1.083151 |
| C19 | C21 | 1.385393 |
| C19 | H40 | 1.082862 |
| C20 | C22 | 1.388312 |
| C21 | C22 | 1.386034 |
| C21 | H41 | 1.081924 |
| C22 | H42 | 1.082757 |
| C23 | C25 | 1.389683 |
| C23 | C24 | 1.387638 |
| C24 | C26 | 1.387459 |
| C24 | H43 | 1.082893 |
| C25 | C27 | 1.387760 |
| C25 | H44 | 1.082909 |
| C26 | H45 | 1.082401 |
| C26 | C28 | 1.387909 |
| C27 | H46 | 1.082402 |
| C27 | C28 | 1.388616 |
| C28 | H47 | 1.082060 |
Solvation input
| CPCM Dielectric | -0.03146103Eh |
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 | -2050.68669170 | Eh |
| Nuclear Repulsion | 2683.03365009 | Eh |
| Electronic Energy | -4733.72034180 | Eh |
| One Electron Energy | -8141.41241006 | Eh |
| Two Electron Energy | 3407.69206827 | Eh |
| Potential Energy | -4095.15671082 | Eh |
| Kinetic Energy | 2044.47001912 | Eh |
| Virial Ratio | 2.00304073 | |
| Dispersion correction | -0.023310173 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.73696 | 20.52943 | -0.20753 |
| y | 26.75502 | -26.53705 | 0.21797 |
| z | -10.65457 | 9.31424 | -1.34033 |
| μ [Debye] | 3.49168 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6866917 | Eh |
| Final Single Point Energy | -2050.71000188 | |
| CPCM Dielectric | -0.03146103 | Eh |
| Nuclear Repulsion | 2683.03365009 | Eh |
| Dispersion correction | -0.023310173 | Eh |
Report data
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