GENERAL INFO
| Title: | Cyphenothrin_RS_CONF73_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413332 |
| 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 | 1.425117 |
| O1 | C10 | 1.428427 |
| O2 | C16 | 1.413987 |
| O2 | C13 | 1.350424 |
| O3 | C13 | 1.204125 |
| O4 | C24 | 1.368166 |
| O4 | C21 | 1.365872 |
| N5 | C18 | 1.148523 |
| C6 | H30 | 1.085606 |
| C6 | C9 | 1.497406 |
| C6 | C8 | 1.517932 |
| C6 | C7 | 1.489021 |
| C7 | C8 | 1.526833 |
| C7 | C12 | 1.509908 |
| C7 | C11 | 1.508964 |
| C8 | H31 | 1.083727 |
| C8 | C13 | 1.464535 |
| C9 | H32 | 1.089097 |
| C9 | C10 | 1.463790 |
| C10 | C14 | 1.504814 |
| C10 | C15 | 1.505190 |
| C11 | H34 | 1.091512 |
| C11 | H33 | 1.087027 |
| C11 | H35 | 1.091757 |
| C12 | H36 | 1.091854 |
| C12 | H38 | 1.090548 |
| C12 | H37 | 1.091601 |
| C14 | H40 | 1.090542 |
| C14 | H39 | 1.091089 |
| C14 | H41 | 1.092166 |
| C15 | H43 | 1.091254 |
| C15 | H44 | 1.092051 |
| C15 | H42 | 1.089461 |
| C16 | C17 | 1.517067 |
| C16 | C18 | 1.468864 |
| C16 | H45 | 1.094078 |
| C17 | C19 | 1.390560 |
| C17 | C20 | 1.387183 |
| C19 | C21 | 1.385316 |
| C19 | H46 | 1.083191 |
| C20 | C22 | 1.388607 |
| C20 | H47 | 1.082603 |
| C21 | C23 | 1.389172 |
| C22 | C23 | 1.384210 |
| C22 | H48 | 1.081880 |
| C23 | H49 | 1.082650 |
| C24 | C26 | 1.388327 |
| C24 | C25 | 1.390060 |
| C25 | H50 | 1.083162 |
| C25 | C27 | 1.388268 |
| C26 | C28 | 1.387237 |
| C26 | H51 | 1.083238 |
| C27 | H52 | 1.082642 |
| C27 | C29 | 1.388100 |
| C28 | C29 | 1.388479 |
| C28 | H53 | 1.082546 |
| C29 | H54 | 1.082138 |
Solvation input
| CPCM Dielectric | -0.03559532Eh |
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 | -1285.32692469 | Eh |
| Nuclear Repulsion | 2757.72941437 | Eh |
| Electronic Energy | -4043.05633906 | Eh |
| One Electron Energy | -7229.82095419 | Eh |
| Two Electron Energy | 3186.76461513 | Eh |
| Potential Energy | -2565.00070508 | Eh |
| Kinetic Energy | 1279.67378039 | Eh |
| Virial Ratio | 2.00441764 | |
| Dispersion correction | -0.030332421 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.35577 | 10.86466 | 1.50890 |
| y | 15.78641 | -15.42812 | 0.35829 |
| z | -3.04623 | 5.02037 | 1.97414 |
| μ [Debye] | 6.38106 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32692469 | Eh |
| Final Single Point Energy | -1285.35725711 | |
| CPCM Dielectric | -0.03559532 | Eh |
| Nuclear Repulsion | 2757.72941437 | Eh |
| Dispersion correction | -0.030332421 | Eh |
Report data
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