GENERAL INFO
| Title: | Cyphenothrin_RS_CONF135_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420200 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.423747 |
| O1 | C10 | 1.427106 |
| O2 | C13 | 1.340671 |
| O2 | C16 | 1.420623 |
| O3 | C13 | 1.206312 |
| O4 | C21 | 1.361064 |
| O4 | C24 | 1.371613 |
| N5 | C18 | 1.149035 |
| C6 | C8 | 1.524407 |
| C6 | C9 | 1.496252 |
| C6 | H30 | 1.085572 |
| C6 | C7 | 1.489735 |
| C7 | C8 | 1.521523 |
| C7 | C11 | 1.510436 |
| C7 | C12 | 1.511984 |
| C8 | H31 | 1.083591 |
| C8 | C13 | 1.469652 |
| C9 | H32 | 1.089027 |
| C9 | C10 | 1.466770 |
| C10 | C15 | 1.505102 |
| C10 | C14 | 1.504457 |
| C11 | H33 | 1.091339 |
| C11 | H35 | 1.091722 |
| C11 | H34 | 1.085840 |
| C12 | H37 | 1.091766 |
| C12 | H36 | 1.091741 |
| C12 | H38 | 1.090747 |
| C14 | H41 | 1.090571 |
| C14 | H40 | 1.090266 |
| C14 | H39 | 1.092295 |
| C15 | H44 | 1.089264 |
| C15 | H42 | 1.091291 |
| C15 | H43 | 1.091998 |
| C16 | H45 | 1.093821 |
| C16 | C17 | 1.506688 |
| C16 | C18 | 1.468709 |
| C17 | C20 | 1.390951 |
| C17 | C19 | 1.385497 |
| C19 | C21 | 1.389943 |
| C19 | H46 | 1.083598 |
| C20 | C22 | 1.384747 |
| C20 | H47 | 1.082853 |
| C21 | C23 | 1.388227 |
| C22 | H48 | 1.081988 |
| C22 | C23 | 1.388619 |
| C23 | H49 | 1.082518 |
| C24 | C26 | 1.389185 |
| C24 | C25 | 1.386080 |
| C25 | C27 | 1.388142 |
| C25 | H50 | 1.082794 |
| C26 | H51 | 1.083178 |
| C26 | C28 | 1.386961 |
| C27 | C29 | 1.387501 |
| C27 | H52 | 1.082313 |
| C28 | H53 | 1.082350 |
| C28 | C29 | 1.388998 |
| C29 | H54 | 1.082113 |
Solvation input
| CPCM Dielectric | -0.03700813Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1285.32606460 | Eh |
| Nuclear Repulsion | 2697.75832976 | Eh |
| Electronic Energy | -3983.08439437 | Eh |
| One Electron Energy | -7108.68494475 | Eh |
| Two Electron Energy | 3125.60055038 | Eh |
| Potential Energy | -2565.00450027 | Eh |
| Kinetic Energy | 1279.67843566 | Eh |
| Virial Ratio | 2.00441332 | |
| Dispersion correction | -0.030319286 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.70775 | 15.42167 | 1.71391 |
| y | 14.36230 | -11.83354 | 2.52876 |
| z | -5.36187 | 5.84966 | 0.48780 |
| μ [Debye] | 7.86319 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.3260646 | Eh |
| Final Single Point Energy | -1285.35638389 | |
| CPCM Dielectric | -0.03700813 | Eh |
| Nuclear Repulsion | 2697.75832976 | Eh |
| Dispersion correction | -0.030319286 | Eh |
Report data
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