GENERAL INFO
| Title: | Cyphenothrin_RR_CONF258_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458636 |
| 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 | 1.416665 |
| O1 | C11 | 1.348771 |
| O2 | C11 | 1.204600 |
| O3 | C23 | 1.369831 |
| O3 | C20 | 1.362494 |
| N4 | C17 | 1.148848 |
| C5 | C9 | 1.509328 |
| C5 | C7 | 1.528186 |
| C5 | C8 | 1.508763 |
| C5 | C6 | 1.491126 |
| C6 | H29 | 1.087874 |
| C6 | C10 | 1.486446 |
| C6 | C7 | 1.510903 |
| C7 | H30 | 1.084346 |
| C7 | C11 | 1.468384 |
| C8 | H33 | 1.092106 |
| C8 | H32 | 1.092128 |
| C8 | H31 | 1.088339 |
| C9 | H35 | 1.089810 |
| C9 | H34 | 1.092148 |
| C9 | H36 | 1.091657 |
| C10 | C12 | 1.335134 |
| C10 | H37 | 1.086621 |
| C12 | C13 | 1.497543 |
| C12 | C14 | 1.498369 |
| C13 | H39 | 1.093592 |
| C13 | H40 | 1.093072 |
| C13 | H38 | 1.088788 |
| C14 | H43 | 1.093162 |
| C14 | H42 | 1.090122 |
| C14 | H41 | 1.093398 |
| C15 | C17 | 1.464337 |
| C15 | C16 | 1.514764 |
| C15 | H44 | 1.095232 |
| C16 | C18 | 1.387745 |
| C16 | C19 | 1.387270 |
| C18 | H45 | 1.083518 |
| C18 | C20 | 1.387685 |
| C19 | H46 | 1.082591 |
| C19 | C21 | 1.387165 |
| C20 | C22 | 1.390805 |
| C21 | H47 | 1.082009 |
| C21 | C22 | 1.386420 |
| C22 | H48 | 1.082366 |
| C23 | C25 | 1.389418 |
| C23 | C24 | 1.387126 |
| C24 | C26 | 1.388113 |
| C24 | H49 | 1.082877 |
| C25 | C27 | 1.387263 |
| C25 | H50 | 1.083137 |
| C26 | H51 | 1.082470 |
| C26 | C28 | 1.387543 |
| C27 | H52 | 1.082387 |
| C27 | C28 | 1.388863 |
| C28 | H53 | 1.082085 |
Solvation input
| CPCM Dielectric | -0.02981954Eh |
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 | -1210.10529769 | Eh |
| Nuclear Repulsion | 2475.10730909 | Eh |
| Electronic Energy | -3685.21260679 | Eh |
| One Electron Energy | -6561.66417654 | Eh |
| Two Electron Energy | 2876.45156975 | Eh |
| Potential Energy | -2414.80625533 | Eh |
| Kinetic Energy | 1204.70095764 | Eh |
| Virial Ratio | 2.00448604 | |
| Dispersion correction | -0.026685819 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.88469 | -23.83465 | 1.05004 |
| y | 18.44900 | -18.74006 | -0.29105 |
| z | -1.62430 | 0.48673 | -1.13757 |
| μ [Debye] | 4.00393 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10529769 | Eh |
| Final Single Point Energy | -1210.13198351 | |
| CPCM Dielectric | -0.02981954 | Eh |
| Nuclear Repulsion | 2475.10730909 | Eh |
| Dispersion correction | -0.026685819 | Eh |
Report data
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