GENERAL INFO
| Title: | Cyphenothrin_RR_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413563 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.417604 |
| O1 | C11 | 1.342884 |
| O2 | C11 | 1.204808 |
| O3 | C20 | 1.359263 |
| O3 | C23 | 1.373477 |
| N4 | C17 | 1.148462 |
| C5 | C6 | 1.500305 |
| C5 | C9 | 1.508906 |
| C5 | C7 | 1.519975 |
| C5 | C8 | 1.509005 |
| C6 | H29 | 1.083750 |
| C6 | C10 | 1.477235 |
| C6 | C7 | 1.514633 |
| C7 | H30 | 1.084981 |
| C7 | C11 | 1.471882 |
| C8 | H31 | 1.088637 |
| C8 | H33 | 1.092073 |
| C8 | H32 | 1.091947 |
| C9 | H34 | 1.091826 |
| C9 | H36 | 1.089304 |
| C9 | H35 | 1.091979 |
| C10 | C12 | 1.337080 |
| C10 | H37 | 1.086359 |
| C12 | C13 | 1.498226 |
| C12 | C14 | 1.498913 |
| C13 | H40 | 1.092814 |
| C13 | H39 | 1.087359 |
| C13 | H38 | 1.092016 |
| C14 | H43 | 1.093754 |
| C14 | H41 | 1.090076 |
| C14 | H42 | 1.093449 |
| C15 | C16 | 1.513761 |
| C15 | C17 | 1.464903 |
| C15 | H44 | 1.095221 |
| C16 | C18 | 1.391267 |
| C16 | C19 | 1.384937 |
| C18 | C20 | 1.387990 |
| C18 | H45 | 1.083039 |
| C19 | C21 | 1.388836 |
| C19 | H46 | 1.082599 |
| C20 | C22 | 1.392293 |
| C21 | H47 | 1.081999 |
| C21 | C22 | 1.382531 |
| C22 | H48 | 1.082818 |
| C23 | C25 | 1.388164 |
| C23 | C24 | 1.385601 |
| C24 | C26 | 1.388703 |
| C24 | H49 | 1.082800 |
| C25 | H50 | 1.083209 |
| C25 | C27 | 1.387068 |
| C26 | C28 | 1.387799 |
| C26 | H51 | 1.082446 |
| C27 | C28 | 1.389380 |
| C27 | H52 | 1.082296 |
| C28 | H53 | 1.082125 |
Solvation input
| CPCM Dielectric | -0.03211888Eh |
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 | -1210.10441261 | Eh |
| Nuclear Repulsion | 2585.06170457 | Eh |
| Electronic Energy | -3795.16611718 | Eh |
| One Electron Energy | -6781.39664886 | Eh |
| Two Electron Energy | 2986.23053168 | Eh |
| Potential Energy | -2414.82125321 | Eh |
| Kinetic Energy | 1204.71684060 | Eh |
| Virial Ratio | 2.00447206 | |
| Dispersion correction | -0.028705085 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.58453 | -29.12466 | 1.45987 |
| y | 11.86061 | -11.82339 | 0.03722 |
| z | 0.73007 | -1.16923 | -0.43917 |
| μ [Debye] | 3.87612 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10441261 | Eh |
| Final Single Point Energy | -1210.13311769 | |
| CPCM Dielectric | -0.03211888 | Eh |
| Nuclear Repulsion | 2585.06170457 | Eh |
| Dispersion correction | -0.028705085 | Eh |
Report data
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