GENERAL INFO
| Title: | Cyphenothrin_RR_CONF377_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420498 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.416799 |
| O1 | C11 | 1.348836 |
| O2 | C11 | 1.204605 |
| O3 | C23 | 1.369566 |
| O3 | C20 | 1.364392 |
| N4 | C17 | 1.148468 |
| C5 | C7 | 1.526456 |
| C5 | C9 | 1.509109 |
| C5 | C8 | 1.508808 |
| C5 | C6 | 1.489642 |
| C6 | C7 | 1.514370 |
| C6 | C10 | 1.486507 |
| C6 | H29 | 1.088139 |
| C7 | H30 | 1.084031 |
| C7 | C11 | 1.466235 |
| C8 | H32 | 1.092076 |
| C8 | H31 | 1.091789 |
| C8 | H33 | 1.087667 |
| C9 | H35 | 1.090043 |
| C9 | H34 | 1.092067 |
| C9 | H36 | 1.091656 |
| C10 | H37 | 1.086815 |
| C10 | C12 | 1.335474 |
| C12 | C13 | 1.497802 |
| C12 | C14 | 1.498278 |
| C13 | H40 | 1.092826 |
| C13 | H39 | 1.093371 |
| C13 | H38 | 1.088051 |
| C14 | H41 | 1.093092 |
| C14 | H42 | 1.093338 |
| C14 | H43 | 1.089930 |
| C15 | H44 | 1.094959 |
| C15 | C17 | 1.464859 |
| C15 | C16 | 1.512826 |
| C16 | C18 | 1.389166 |
| C16 | C19 | 1.386250 |
| C18 | H45 | 1.083407 |
| C18 | C20 | 1.385644 |
| C19 | H46 | 1.082674 |
| C19 | C21 | 1.387841 |
| C20 | C22 | 1.390523 |
| C21 | C22 | 1.385166 |
| C21 | H47 | 1.081772 |
| C22 | H48 | 1.082647 |
| C23 | C24 | 1.389554 |
| C23 | C25 | 1.387091 |
| C24 | C26 | 1.387118 |
| C24 | H49 | 1.082985 |
| C25 | C27 | 1.387669 |
| C25 | H50 | 1.082831 |
| C26 | H51 | 1.082299 |
| C26 | C28 | 1.388518 |
| C27 | H52 | 1.082290 |
| C27 | C28 | 1.387781 |
| C28 | H53 | 1.081950 |
Solvation input
| CPCM Dielectric | -0.02964685Eh |
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 | -1210.10559684 | Eh |
| Nuclear Repulsion | 2456.43719415 | Eh |
| Electronic Energy | -3666.54279099 | Eh |
| One Electron Energy | -6524.32310854 | Eh |
| Two Electron Energy | 2857.78031755 | Eh |
| Potential Energy | -2414.82896754 | Eh |
| Kinetic Energy | 1204.72337070 | Eh |
| Virial Ratio | 2.00446760 | |
| Dispersion correction | -0.025911678 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.90218 | -21.17725 | 0.72493 |
| y | 21.99203 | -21.95496 | 0.03707 |
| z | -1.90643 | 0.67896 | -1.22746 |
| μ [Debye] | 3.62468 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10559684 | Eh |
| Final Single Point Energy | -1210.13150852 | |
| CPCM Dielectric | -0.02964685 | Eh |
| Nuclear Repulsion | 2456.43719415 | Eh |
| Dispersion correction | -0.025911678 | Eh |
Report data
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