GENERAL INFO
| Title: | Cyphenothrin_RS_CONF71_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420151 |
| 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 | 1.425282 |
| O1 | C10 | 1.428500 |
| O2 | C16 | 1.413396 |
| O2 | C13 | 1.349895 |
| O3 | C13 | 1.204244 |
| O4 | C24 | 1.367804 |
| O4 | C21 | 1.365373 |
| N5 | C18 | 1.148459 |
| C6 | H30 | 1.085583 |
| C6 | C9 | 1.497373 |
| C6 | C8 | 1.518500 |
| C6 | C7 | 1.488908 |
| C7 | C12 | 1.509969 |
| C7 | C8 | 1.526348 |
| C7 | C11 | 1.508628 |
| C8 | H31 | 1.083588 |
| C8 | C13 | 1.464226 |
| C9 | C10 | 1.463635 |
| C9 | H32 | 1.088969 |
| C10 | C14 | 1.504392 |
| C10 | C15 | 1.505151 |
| C11 | H33 | 1.091817 |
| C11 | H35 | 1.087083 |
| C11 | H34 | 1.091873 |
| C12 | H37 | 1.091584 |
| C12 | H38 | 1.090648 |
| C12 | H36 | 1.091759 |
| C14 | H41 | 1.090581 |
| C14 | H40 | 1.090882 |
| C14 | H39 | 1.092039 |
| C15 | H44 | 1.091349 |
| C15 | H42 | 1.092228 |
| C15 | H43 | 1.089413 |
| C16 | C17 | 1.516828 |
| C16 | C18 | 1.469771 |
| C16 | H45 | 1.094200 |
| C17 | C19 | 1.390473 |
| C17 | C20 | 1.387092 |
| C19 | C21 | 1.385492 |
| C19 | H46 | 1.083265 |
| C20 | C22 | 1.388661 |
| C20 | H47 | 1.082582 |
| C21 | C23 | 1.389387 |
| C22 | C23 | 1.384219 |
| C22 | H48 | 1.081982 |
| C23 | H49 | 1.082664 |
| C24 | C25 | 1.388214 |
| C24 | C26 | 1.389814 |
| C25 | C27 | 1.387037 |
| C25 | H50 | 1.082916 |
| C26 | H51 | 1.082902 |
| C26 | C28 | 1.388053 |
| C27 | C29 | 1.388121 |
| C27 | H52 | 1.082418 |
| C28 | H53 | 1.082453 |
| C28 | C29 | 1.387946 |
| C29 | H54 | 1.081946 |
Solvation input
| CPCM Dielectric | -0.03561679Eh |
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 | -1285.32691867 | Eh |
| Nuclear Repulsion | 2754.25625132 | Eh |
| Electronic Energy | -4039.58316998 | Eh |
| One Electron Energy | -7222.88369753 | Eh |
| Two Electron Energy | 3183.30052754 | Eh |
| Potential Energy | -2565.00822650 | Eh |
| Kinetic Energy | 1279.68130784 | Eh |
| Virial Ratio | 2.00441173 | |
| Dispersion correction | -0.030189678 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.69368 | 11.29869 | 1.60501 |
| y | 15.66179 | -15.34211 | 0.31967 |
| z | -2.20805 | 4.13343 | 1.92538 |
| μ [Debye] | 6.42292 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32691867 | Eh |
| Final Single Point Energy | -1285.35710835 | |
| CPCM Dielectric | -0.03561679 | Eh |
| Nuclear Repulsion | 2754.25625132 | Eh |
| Dispersion correction | -0.030189678 | Eh |
Report data
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