GENERAL INFO
| Title: | Cyphenothrin_RR_CONF444_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458710 |
| 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 | C11 | 1.348094 |
| O1 | C15 | 1.417576 |
| O2 | C11 | 1.205680 |
| O3 | C23 | 1.369597 |
| O3 | C20 | 1.361929 |
| N4 | C17 | 1.148675 |
| C5 | C9 | 1.509008 |
| C5 | C6 | 1.487393 |
| C5 | C7 | 1.526116 |
| C5 | C8 | 1.508272 |
| C6 | C10 | 1.485007 |
| C6 | H29 | 1.087907 |
| C6 | C7 | 1.517222 |
| C7 | H30 | 1.084178 |
| C7 | C11 | 1.467032 |
| C8 | H31 | 1.091909 |
| C8 | H32 | 1.088510 |
| C8 | H33 | 1.092023 |
| C9 | H35 | 1.092149 |
| C9 | H36 | 1.090037 |
| C9 | H34 | 1.091617 |
| C10 | C12 | 1.335574 |
| C10 | H37 | 1.086306 |
| C12 | C14 | 1.497262 |
| C12 | C13 | 1.499179 |
| C13 | H38 | 1.092155 |
| C13 | H39 | 1.089396 |
| C13 | H40 | 1.094234 |
| C14 | H41 | 1.093451 |
| C14 | H43 | 1.093206 |
| C14 | H42 | 1.090150 |
| C15 | C16 | 1.508172 |
| C15 | C17 | 1.469976 |
| C15 | H44 | 1.093867 |
| C16 | C19 | 1.386898 |
| C16 | C18 | 1.391037 |
| C18 | H45 | 1.083554 |
| C18 | C20 | 1.387670 |
| C19 | H46 | 1.082536 |
| C19 | C21 | 1.388026 |
| C20 | C22 | 1.390788 |
| C21 | C22 | 1.383359 |
| C21 | H47 | 1.081862 |
| C22 | H48 | 1.082719 |
| C23 | C24 | 1.387178 |
| C23 | C25 | 1.389542 |
| C24 | H49 | 1.082892 |
| C24 | C26 | 1.387651 |
| C25 | H50 | 1.083035 |
| C25 | C27 | 1.387335 |
| C26 | H51 | 1.082380 |
| C26 | C28 | 1.387723 |
| C27 | H52 | 1.082358 |
| C27 | C28 | 1.388675 |
| C28 | H53 | 1.082010 |
Solvation input
| CPCM Dielectric | -0.03028098Eh |
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 | -1210.10664648 | Eh |
| Nuclear Repulsion | 2461.33692805 | Eh |
| Electronic Energy | -3671.44357453 | Eh |
| One Electron Energy | -6534.21089357 | Eh |
| Two Electron Energy | 2862.76731904 | Eh |
| Potential Energy | -2414.81389805 | Eh |
| Kinetic Energy | 1204.70725157 | Eh |
| Virial Ratio | 2.00448191 | |
| Dispersion correction | -0.024891941 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.05781 | -25.47146 | 0.58635 |
| y | 19.93356 | -20.03403 | -0.10047 |
| z | -1.54275 | -0.36080 | -1.90355 |
| μ [Debye] | 5.06922 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10664648 | Eh |
| Final Single Point Energy | -1210.13153842 | |
| CPCM Dielectric | -0.03028098 | Eh |
| Nuclear Repulsion | 2461.33692805 | Eh |
| Dispersion correction | -0.024891941 | Eh |
Report data
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