GENERAL INFO
| Title: | Cyphenothrin_RS_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459017 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.425329 |
| O1 | C10 | 1.427340 |
| O2 | C13 | 1.346898 |
| O2 | C16 | 1.420041 |
| O3 | C13 | 1.205096 |
| O4 | C21 | 1.361361 |
| O4 | C24 | 1.369556 |
| N5 | C18 | 1.148344 |
| C6 | C9 | 1.496482 |
| C6 | H30 | 1.085528 |
| C6 | C7 | 1.488722 |
| C6 | C8 | 1.520654 |
| C7 | C11 | 1.507860 |
| C7 | C8 | 1.523904 |
| C7 | C12 | 1.510221 |
| C8 | C13 | 1.468130 |
| C8 | H31 | 1.083555 |
| C9 | H32 | 1.089055 |
| C9 | C10 | 1.463776 |
| C10 | C15 | 1.503869 |
| C10 | C14 | 1.504761 |
| C11 | H35 | 1.091528 |
| C11 | H33 | 1.087137 |
| C11 | H34 | 1.091731 |
| C12 | H36 | 1.091664 |
| C12 | H37 | 1.090716 |
| C12 | H38 | 1.091872 |
| C14 | H41 | 1.091916 |
| C14 | H39 | 1.090668 |
| C14 | H40 | 1.090587 |
| C15 | H44 | 1.092217 |
| C15 | H43 | 1.091165 |
| C15 | H42 | 1.089520 |
| C16 | C18 | 1.464821 |
| C16 | C17 | 1.511307 |
| C16 | H45 | 1.094905 |
| C17 | C19 | 1.386669 |
| C17 | C20 | 1.389942 |
| C19 | H46 | 1.083279 |
| C19 | C21 | 1.390040 |
| C20 | C22 | 1.385827 |
| C20 | H47 | 1.082744 |
| C21 | C23 | 1.388449 |
| C22 | C23 | 1.386206 |
| C22 | H48 | 1.081996 |
| C23 | H49 | 1.082740 |
| C24 | C25 | 1.387234 |
| C24 | C26 | 1.389321 |
| C25 | C27 | 1.387851 |
| C25 | H50 | 1.082868 |
| C26 | C28 | 1.387163 |
| C26 | H51 | 1.082961 |
| C27 | H52 | 1.082384 |
| C27 | C29 | 1.387882 |
| C28 | H53 | 1.082440 |
| C28 | C29 | 1.388823 |
| C29 | H54 | 1.082054 |
Solvation input
| CPCM Dielectric | -0.03503036Eh |
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 | -1285.32820397 | Eh |
| Nuclear Repulsion | 2760.61817641 | Eh |
| Electronic Energy | -4045.94638037 | Eh |
| One Electron Energy | -7234.85590410 | Eh |
| Two Electron Energy | 3188.90952372 | Eh |
| Potential Energy | -2565.00620794 | Eh |
| Kinetic Energy | 1279.67800397 | Eh |
| Virial Ratio | 2.00441533 | |
| Dispersion correction | -0.030552077 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.24230 | 16.01993 | -0.22237 |
| y | 17.34588 | -16.42697 | 0.91892 |
| z | -3.58969 | 3.57040 | -0.01929 |
| μ [Debye] | 2.40361 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32820397 | Eh |
| Final Single Point Energy | -1285.35875604 | |
| CPCM Dielectric | -0.03503036 | Eh |
| Nuclear Repulsion | 2760.61817641 | Eh |
| Dispersion correction | -0.030552077 | Eh |
Report data
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