GENERAL INFO
| Title: | Cyphenothrin_RS_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420177 |
| 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 | C10 | 1.428202 |
| O1 | C9 | 1.424893 |
| O2 | C13 | 1.347211 |
| O2 | C16 | 1.426484 |
| O3 | C13 | 1.205066 |
| O4 | C24 | 1.368579 |
| O4 | C21 | 1.360248 |
| N5 | C18 | 1.148357 |
| C6 | C9 | 1.496760 |
| C6 | H30 | 1.085368 |
| C6 | C7 | 1.487618 |
| C6 | C8 | 1.526757 |
| C7 | C11 | 1.508342 |
| C7 | C12 | 1.510778 |
| C7 | C8 | 1.521591 |
| C8 | H31 | 1.083377 |
| C8 | C13 | 1.468414 |
| C9 | C10 | 1.464043 |
| C9 | H32 | 1.088617 |
| C10 | C15 | 1.504062 |
| C10 | C14 | 1.504736 |
| C11 | H35 | 1.086258 |
| C11 | H34 | 1.091426 |
| C11 | H33 | 1.091776 |
| C12 | H37 | 1.090740 |
| C12 | H36 | 1.091546 |
| C12 | H38 | 1.091940 |
| C14 | H39 | 1.090566 |
| C14 | H41 | 1.090487 |
| C14 | H40 | 1.092145 |
| C15 | H43 | 1.089394 |
| C15 | H44 | 1.090151 |
| C15 | H42 | 1.091959 |
| C16 | C18 | 1.462982 |
| C16 | H45 | 1.094244 |
| C16 | C17 | 1.509718 |
| C17 | C19 | 1.385201 |
| C17 | C20 | 1.391457 |
| C19 | C21 | 1.389650 |
| C19 | H46 | 1.083016 |
| C20 | C22 | 1.385116 |
| C20 | H47 | 1.083270 |
| C21 | C23 | 1.388479 |
| C22 | H48 | 1.082133 |
| C22 | C23 | 1.389023 |
| C23 | H49 | 1.082459 |
| C24 | C25 | 1.387269 |
| C24 | C26 | 1.388983 |
| C25 | H50 | 1.083223 |
| C25 | C27 | 1.387256 |
| C26 | C28 | 1.387457 |
| C26 | H51 | 1.083037 |
| C27 | H52 | 1.082399 |
| C27 | C29 | 1.387956 |
| C28 | C29 | 1.388567 |
| C28 | H53 | 1.082424 |
| C29 | H54 | 1.082006 |
Solvation input
| CPCM Dielectric | -0.03327557Eh |
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 | -1285.32832237 | Eh |
| Nuclear Repulsion | 2754.24172229 | Eh |
| Electronic Energy | -4039.57004465 | Eh |
| One Electron Energy | -7222.32897854 | Eh |
| Two Electron Energy | 3182.75893388 | Eh |
| Potential Energy | -2565.00865103 | Eh |
| Kinetic Energy | 1279.68032866 | Eh |
| Virial Ratio | 2.00441360 | |
| Dispersion correction | -0.031712459 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.29262 | 12.79262 | 0.49999 |
| y | 14.65780 | -14.10669 | 0.55111 |
| z | -6.75277 | 6.11284 | -0.63993 |
| μ [Debye] | 2.49463 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32832237 | Eh |
| Final Single Point Energy | -1285.36003483 | |
| CPCM Dielectric | -0.03327557 | Eh |
| Nuclear Repulsion | 2754.24172229 | Eh |
| Dispersion correction | -0.031712459 | Eh |
Report data
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