GENERAL INFO
| Title: | Cypermethrin_zeta_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420977 |
| 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 | 1.721532 |
| Cl2 | C14 | 1.722429 |
| O3 | C13 | 1.343248 |
| O3 | C15 | 1.424639 |
| O4 | C13 | 1.203865 |
| O5 | C20 | 1.361759 |
| O5 | C23 | 1.370793 |
| N6 | C17 | 1.148390 |
| C7 | C11 | 1.509974 |
| C7 | C8 | 1.500062 |
| C7 | C10 | 1.508849 |
| C7 | C9 | 1.517032 |
| C8 | H29 | 1.084124 |
| C8 | C12 | 1.467591 |
| C8 | C9 | 1.518922 |
| C9 | H30 | 1.084020 |
| C9 | C13 | 1.472884 |
| C10 | H31 | 1.091722 |
| C10 | H32 | 1.091357 |
| C10 | H33 | 1.087135 |
| C11 | H36 | 1.091618 |
| C11 | H35 | 1.089237 |
| C11 | H34 | 1.091272 |
| C12 | C14 | 1.327021 |
| C12 | H37 | 1.083509 |
| C15 | C17 | 1.464176 |
| C15 | H38 | 1.094283 |
| C15 | C16 | 1.508837 |
| C16 | C19 | 1.386619 |
| C16 | C18 | 1.390721 |
| C18 | C20 | 1.386658 |
| C18 | H39 | 1.084071 |
| C19 | H40 | 1.082189 |
| C19 | C21 | 1.388345 |
| C20 | C22 | 1.390531 |
| C21 | H41 | 1.081949 |
| C21 | C22 | 1.384185 |
| C22 | H42 | 1.082825 |
| C23 | C25 | 1.389746 |
| C23 | C24 | 1.386650 |
| C24 | C26 | 1.388110 |
| C24 | H43 | 1.082862 |
| C25 | H44 | 1.083129 |
| C25 | C27 | 1.387070 |
| C26 | H45 | 1.082375 |
| C26 | C28 | 1.387519 |
| C27 | C28 | 1.388933 |
| C27 | H46 | 1.082395 |
| C28 | H47 | 1.082030 |
Solvation input
| CPCM Dielectric | -0.03021755Eh |
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 | -2050.68714496 | Eh |
| Nuclear Repulsion | 2693.63847387 | Eh |
| Electronic Energy | -4744.32561884 | Eh |
| One Electron Energy | -8162.78809157 | Eh |
| Two Electron Energy | 3418.46247273 | Eh |
| Potential Energy | -4095.16226496 | Eh |
| Kinetic Energy | 2044.47511999 | Eh |
| Virial Ratio | 2.00303844 | |
| Dispersion correction | -0.023213385 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.40490 | -6.66624 | -0.26134 |
| y | -30.52894 | 30.31358 | -0.21536 |
| z | 22.08793 | -20.51318 | 1.57476 |
| μ [Debye] | 4.09421 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68714496 | Eh |
| Final Single Point Energy | -2050.71035835 | |
| CPCM Dielectric | -0.03021755 | Eh |
| Nuclear Repulsion | 2693.63847387 | Eh |
| Dispersion correction | -0.023213385 | Eh |
Report data
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