GENERAL INFO
| Title: | Cyphenothrin_RR_CONF799_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458781 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.420730 |
| O1 | C11 | 1.346975 |
| O2 | C11 | 1.205730 |
| O3 | C23 | 1.368717 |
| O3 | C20 | 1.366576 |
| N4 | C17 | 1.148907 |
| C5 | C6 | 1.486014 |
| C5 | C8 | 1.508590 |
| C5 | C9 | 1.509753 |
| C5 | C7 | 1.523263 |
| C6 | H29 | 1.086707 |
| C6 | C10 | 1.483045 |
| C6 | C7 | 1.524179 |
| C7 | H30 | 1.083813 |
| C7 | C11 | 1.466179 |
| C8 | H32 | 1.088281 |
| C8 | H33 | 1.091837 |
| C8 | H31 | 1.091779 |
| C9 | H34 | 1.092037 |
| C9 | H36 | 1.091617 |
| C9 | H35 | 1.090079 |
| C10 | H37 | 1.086122 |
| C10 | C12 | 1.336174 |
| C12 | C13 | 1.499109 |
| C12 | C14 | 1.497317 |
| C13 | H39 | 1.094423 |
| C13 | H38 | 1.093593 |
| C13 | H40 | 1.089572 |
| C14 | H42 | 1.093356 |
| C14 | H41 | 1.093394 |
| C14 | H43 | 1.090068 |
| C15 | C17 | 1.467308 |
| C15 | H44 | 1.092893 |
| C15 | C16 | 1.511493 |
| C16 | C19 | 1.390945 |
| C16 | C18 | 1.388457 |
| C18 | C20 | 1.386839 |
| C18 | H45 | 1.082977 |
| C19 | H46 | 1.082979 |
| C19 | C21 | 1.385806 |
| C20 | C22 | 1.388252 |
| C21 | H47 | 1.081942 |
| C21 | C22 | 1.385818 |
| C22 | H48 | 1.082935 |
| C23 | C25 | 1.389906 |
| C23 | C24 | 1.387993 |
| C24 | C26 | 1.387534 |
| C24 | H49 | 1.082926 |
| C25 | C27 | 1.387524 |
| C25 | H50 | 1.082883 |
| C26 | H51 | 1.082429 |
| C26 | C28 | 1.388215 |
| C27 | H52 | 1.082633 |
| C27 | C28 | 1.388103 |
| C28 | H53 | 1.082007 |
Solvation input
| CPCM Dielectric | -0.03227371Eh |
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 | -1210.10311614 | Eh |
| Nuclear Repulsion | 2544.08022043 | Eh |
| Electronic Energy | -3754.18333657 | Eh |
| One Electron Energy | -6699.77195336 | Eh |
| Two Electron Energy | 2945.58861678 | Eh |
| Potential Energy | -2414.81725736 | Eh |
| Kinetic Energy | 1204.71414122 | Eh |
| Virial Ratio | 2.00447324 | |
| Dispersion correction | -0.028028663 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.96676 | -26.52235 | 1.44441 |
| y | 12.73814 | -12.72129 | 0.01685 |
| z | -11.65803 | 8.54497 | -3.11306 |
| μ [Debye] | 8.72313 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10311614 | Eh |
| Final Single Point Energy | -1210.13114481 | |
| CPCM Dielectric | -0.03227371 | Eh |
| Nuclear Repulsion | 2544.08022043 | Eh |
| Dispersion correction | -0.028028663 | Eh |
Report data
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