GENERAL INFO
| Title: | Cyphenothrin_RR_CONF329_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458665 |
| 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 | 1.420902 |
| O1 | C11 | 1.342927 |
| O2 | C11 | 1.205773 |
| O3 | C23 | 1.366641 |
| O3 | C20 | 1.370964 |
| N4 | C17 | 1.148386 |
| C5 | C6 | 1.497365 |
| C5 | C9 | 1.511528 |
| C5 | C7 | 1.519348 |
| C5 | C8 | 1.510057 |
| C6 | C10 | 1.474049 |
| C6 | H29 | 1.083914 |
| C6 | C7 | 1.526215 |
| C7 | C11 | 1.469950 |
| C7 | H30 | 1.084487 |
| C8 | H31 | 1.087457 |
| C8 | H33 | 1.092084 |
| C8 | H32 | 1.091863 |
| C9 | H36 | 1.089057 |
| C9 | H34 | 1.091612 |
| C9 | H35 | 1.091829 |
| C10 | C12 | 1.338034 |
| C10 | H37 | 1.085812 |
| C12 | C14 | 1.499345 |
| C12 | C13 | 1.497780 |
| C13 | H40 | 1.088280 |
| C13 | H38 | 1.093217 |
| C13 | H39 | 1.093499 |
| C14 | H43 | 1.093678 |
| C14 | H42 | 1.090052 |
| C14 | H41 | 1.092790 |
| C15 | C16 | 1.510745 |
| C15 | C17 | 1.464340 |
| C15 | H44 | 1.094900 |
| C16 | C18 | 1.389709 |
| C16 | C19 | 1.386749 |
| C18 | H45 | 1.084118 |
| C18 | C20 | 1.383519 |
| C19 | C21 | 1.387834 |
| C19 | H46 | 1.082643 |
| C20 | C22 | 1.387125 |
| C21 | C22 | 1.386065 |
| C21 | H47 | 1.081800 |
| C22 | H48 | 1.082714 |
| C23 | C25 | 1.391494 |
| C23 | C24 | 1.389606 |
| C24 | H49 | 1.082098 |
| C24 | C26 | 1.389884 |
| C25 | C27 | 1.384882 |
| C25 | H50 | 1.082946 |
| C26 | H51 | 1.082445 |
| C26 | C28 | 1.386161 |
| C27 | H52 | 1.082478 |
| C27 | C28 | 1.389826 |
| C28 | H53 | 1.081914 |
Solvation input
| CPCM Dielectric | -0.03139446Eh |
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 | -1210.10384646 | Eh |
| Nuclear Repulsion | 2616.45698115 | Eh |
| Electronic Energy | -3826.56082762 | Eh |
| One Electron Energy | -6843.94600087 | Eh |
| Two Electron Energy | 3017.38517325 | Eh |
| Potential Energy | -2414.81737915 | Eh |
| Kinetic Energy | 1204.71353268 | Eh |
| Virial Ratio | 2.00447435 | |
| Dispersion correction | -0.031154004 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.72602 | -28.41795 | 1.30807 |
| y | 7.79215 | -8.02541 | -0.23327 |
| z | -0.74865 | -0.30049 | -1.04915 |
| μ [Debye] | 4.30321 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10384646 | Eh |
| Final Single Point Energy | -1210.13500047 | |
| CPCM Dielectric | -0.03139446 | Eh |
| Nuclear Repulsion | 2616.45698115 | Eh |
| Dispersion correction | -0.031154004 | Eh |
Report data
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