GENERAL INFO
| Title: | Cyphenothrin_RR_CONF217_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458618 |
| 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 | 1.348756 |
| O1 | C15 | 1.416861 |
| O2 | C11 | 1.204239 |
| O3 | C23 | 1.368743 |
| O3 | C20 | 1.364259 |
| N4 | C17 | 1.148237 |
| C5 | C9 | 1.509140 |
| C5 | C7 | 1.527128 |
| C5 | C8 | 1.508777 |
| C5 | C6 | 1.491379 |
| C6 | C10 | 1.487029 |
| C6 | H29 | 1.087951 |
| C6 | C7 | 1.510632 |
| C7 | H30 | 1.084527 |
| C7 | C11 | 1.468344 |
| C8 | H31 | 1.092029 |
| C8 | H33 | 1.091866 |
| C8 | H32 | 1.088547 |
| C9 | H36 | 1.090077 |
| C9 | H35 | 1.092141 |
| C9 | H34 | 1.091652 |
| C10 | H37 | 1.086890 |
| C10 | C12 | 1.335518 |
| C12 | C14 | 1.498407 |
| C12 | C13 | 1.497996 |
| C13 | H40 | 1.093081 |
| C13 | H39 | 1.093744 |
| C13 | H38 | 1.088728 |
| C14 | H41 | 1.093454 |
| C14 | H42 | 1.090183 |
| C14 | H43 | 1.093261 |
| C15 | C17 | 1.465044 |
| C15 | C16 | 1.513763 |
| C15 | H44 | 1.095494 |
| C16 | C18 | 1.388842 |
| C16 | C19 | 1.386432 |
| C18 | H45 | 1.083366 |
| C18 | C20 | 1.385881 |
| C19 | H46 | 1.082842 |
| C19 | C21 | 1.387737 |
| C20 | C22 | 1.390486 |
| C21 | C22 | 1.385228 |
| C21 | H47 | 1.081871 |
| C22 | H48 | 1.082576 |
| C23 | C25 | 1.387775 |
| C23 | C24 | 1.390107 |
| C24 | C26 | 1.387555 |
| C24 | H49 | 1.083257 |
| C25 | C27 | 1.387407 |
| C25 | H50 | 1.082992 |
| C26 | H51 | 1.082362 |
| C26 | C28 | 1.388699 |
| C27 | H52 | 1.082491 |
| C27 | C28 | 1.387915 |
| C28 | H53 | 1.081990 |
Solvation input
| CPCM Dielectric | -0.03001972Eh |
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 | -1210.10515024 | Eh |
| Nuclear Repulsion | 2501.99349838 | Eh |
| Electronic Energy | -3712.09864862 | Eh |
| One Electron Energy | -6615.21999455 | Eh |
| Two Electron Energy | 2903.12134593 | Eh |
| Potential Energy | -2414.81204807 | Eh |
| Kinetic Energy | 1204.70689783 | Eh |
| Virial Ratio | 2.00448097 | |
| Dispersion correction | -0.027498285 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.39897 | -26.92690 | 1.47207 |
| y | 15.56537 | -15.86681 | -0.30144 |
| z | -2.43622 | 1.16732 | -1.26891 |
| μ [Debye] | 4.99900 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10515024 | Eh |
| Final Single Point Energy | -1210.13264853 | |
| CPCM Dielectric | -0.03001972 | Eh |
| Nuclear Repulsion | 2501.99349838 | Eh |
| Dispersion correction | -0.027498285 | Eh |
Report data
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