GENERAL INFO
| Title: | Cyphenothrin_RS_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413341 |
| 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 | 1.423088 |
| O1 | C10 | 1.427338 |
| O2 | C13 | 1.340986 |
| O2 | C16 | 1.416635 |
| O3 | C13 | 1.206136 |
| O4 | C21 | 1.360279 |
| O4 | C24 | 1.373041 |
| N5 | C18 | 1.149099 |
| C6 | C7 | 1.489153 |
| C6 | H30 | 1.085558 |
| C6 | C9 | 1.496974 |
| C6 | C8 | 1.523548 |
| C7 | C12 | 1.511654 |
| C7 | C8 | 1.524015 |
| C7 | C11 | 1.509785 |
| C8 | H31 | 1.083689 |
| C8 | C13 | 1.468586 |
| C9 | C10 | 1.466160 |
| C9 | H32 | 1.089524 |
| C10 | C15 | 1.504429 |
| C10 | C14 | 1.504166 |
| C11 | H35 | 1.091353 |
| C11 | H33 | 1.085741 |
| C11 | H34 | 1.091835 |
| C12 | H38 | 1.090692 |
| C12 | H36 | 1.091871 |
| C12 | H37 | 1.091696 |
| C14 | H41 | 1.089744 |
| C14 | H39 | 1.092359 |
| C14 | H40 | 1.090179 |
| C15 | H42 | 1.089280 |
| C15 | H44 | 1.092092 |
| C15 | H43 | 1.091259 |
| C16 | H45 | 1.093864 |
| C16 | C18 | 1.468026 |
| C16 | C17 | 1.508681 |
| C17 | C20 | 1.386340 |
| C17 | C19 | 1.391134 |
| C19 | H46 | 1.083089 |
| C19 | C21 | 1.387127 |
| C20 | C22 | 1.388700 |
| C20 | H47 | 1.082569 |
| C21 | C23 | 1.391808 |
| C22 | C23 | 1.382741 |
| C22 | H48 | 1.081901 |
| C23 | H49 | 1.082661 |
| C24 | C25 | 1.388578 |
| C24 | C26 | 1.386007 |
| C25 | C27 | 1.387159 |
| C25 | H50 | 1.083313 |
| C26 | C28 | 1.388937 |
| C26 | H51 | 1.082912 |
| C27 | H52 | 1.082315 |
| C27 | C29 | 1.389269 |
| C28 | H53 | 1.082348 |
| C28 | C29 | 1.387320 |
| C29 | H54 | 1.082057 |
Solvation input
| CPCM Dielectric | -0.03613469Eh |
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 | -1285.32619313 | Eh |
| Nuclear Repulsion | 2861.90725336 | Eh |
| Electronic Energy | -4147.23344649 | Eh |
| One Electron Energy | -7437.21742069 | Eh |
| Two Electron Energy | 3289.98397420 | Eh |
| Potential Energy | -2565.01448480 | Eh |
| Kinetic Energy | 1279.68829167 | Eh |
| Virial Ratio | 2.00440568 | |
| Dispersion correction | -0.034600520 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.34803 | 9.79552 | 0.44749 |
| y | 13.63104 | -13.54936 | 0.08168 |
| z | 3.33123 | -1.24933 | 2.08190 |
| μ [Debye] | 5.41660 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32619313 | Eh |
| Final Single Point Energy | -1285.36079365 | |
| CPCM Dielectric | -0.03613469 | Eh |
| Nuclear Repulsion | 2861.90725336 | Eh |
| Dispersion correction | -0.034600520 | Eh |
Report data
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