GENERAL INFO
| Title: | Cyphenothrin_RR_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413655 |
| 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 | 1.418723 |
| O1 | C11 | 1.342275 |
| O2 | C11 | 1.205481 |
| O3 | C20 | 1.364279 |
| O3 | C23 | 1.368565 |
| N4 | C17 | 1.148412 |
| C5 | C7 | 1.520937 |
| C5 | C6 | 1.499005 |
| C5 | C9 | 1.509886 |
| C5 | C8 | 1.509601 |
| C6 | C7 | 1.519019 |
| C6 | C10 | 1.475568 |
| C6 | H29 | 1.083728 |
| C7 | H30 | 1.084681 |
| C7 | C11 | 1.470600 |
| C8 | H32 | 1.087851 |
| C8 | H31 | 1.092142 |
| C8 | H33 | 1.091851 |
| C9 | H34 | 1.089107 |
| C9 | H35 | 1.091783 |
| C9 | H36 | 1.092035 |
| C10 | C12 | 1.337384 |
| C10 | H37 | 1.086057 |
| C12 | C13 | 1.497903 |
| C12 | C14 | 1.499082 |
| C13 | H39 | 1.092871 |
| C13 | H38 | 1.094090 |
| C13 | H40 | 1.088261 |
| C14 | H41 | 1.093074 |
| C14 | H42 | 1.090113 |
| C14 | H43 | 1.093563 |
| C15 | C17 | 1.465172 |
| C15 | H44 | 1.095141 |
| C15 | C16 | 1.511761 |
| C16 | C19 | 1.387078 |
| C16 | C18 | 1.388540 |
| C18 | C20 | 1.387355 |
| C18 | H45 | 1.083933 |
| C19 | H46 | 1.082594 |
| C19 | C21 | 1.387159 |
| C20 | C22 | 1.388353 |
| C21 | C22 | 1.385586 |
| C21 | H47 | 1.081900 |
| C22 | H48 | 1.082679 |
| C23 | C24 | 1.388075 |
| C23 | C25 | 1.390239 |
| C24 | H49 | 1.082893 |
| C24 | C26 | 1.387005 |
| C25 | H50 | 1.082864 |
| C25 | C27 | 1.388024 |
| C26 | H51 | 1.082425 |
| C26 | C28 | 1.388244 |
| C27 | H52 | 1.082477 |
| C27 | C28 | 1.388523 |
| C28 | H53 | 1.081854 |
Solvation input
| CPCM Dielectric | -0.03203191Eh |
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 | -1210.10465717 | Eh |
| Nuclear Repulsion | 2599.26337483 | Eh |
| Electronic Energy | -3809.36803200 | Eh |
| One Electron Energy | -6809.64524611 | Eh |
| Two Electron Energy | 3000.27721411 | Eh |
| Potential Energy | -2414.82085137 | Eh |
| Kinetic Energy | 1204.71619420 | Eh |
| Virial Ratio | 2.00447281 | |
| Dispersion correction | -0.029867329 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.84933 | -29.43925 | 1.41008 |
| y | 11.73540 | -11.58226 | 0.15314 |
| z | 0.22520 | -1.08465 | -0.85945 |
| μ [Debye] | 4.21542 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10465717 | Eh |
| Final Single Point Energy | -1210.1345245 | |
| CPCM Dielectric | -0.03203191 | Eh |
| Nuclear Repulsion | 2599.26337483 | Eh |
| Dispersion correction | -0.029867329 | Eh |
Report data
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