GENERAL INFO
| Title: | Cyphenothrin_RR_CONF23_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458623 |
| 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 | 1.349473 |
| O1 | C15 | 1.412287 |
| O2 | C11 | 1.203363 |
| O3 | C23 | 1.370763 |
| O3 | C20 | 1.360457 |
| N4 | C17 | 1.148108 |
| C5 | C7 | 1.525337 |
| C5 | C6 | 1.498287 |
| C5 | C8 | 1.507710 |
| C5 | C9 | 1.507612 |
| C6 | C7 | 1.506797 |
| C6 | C10 | 1.484312 |
| C6 | H29 | 1.086373 |
| C7 | H30 | 1.084916 |
| C7 | C11 | 1.468860 |
| C8 | H31 | 1.092005 |
| C8 | H33 | 1.092213 |
| C8 | H32 | 1.088271 |
| C9 | H36 | 1.092207 |
| C9 | H34 | 1.089742 |
| C9 | H35 | 1.092285 |
| C10 | H37 | 1.086387 |
| C10 | C12 | 1.335673 |
| C12 | C13 | 1.497712 |
| C12 | C14 | 1.498370 |
| C13 | H40 | 1.093249 |
| C13 | H38 | 1.093412 |
| C13 | H39 | 1.088947 |
| C14 | H41 | 1.093333 |
| C14 | H43 | 1.093377 |
| C14 | H42 | 1.090073 |
| C15 | H44 | 1.095675 |
| C15 | C17 | 1.465270 |
| C15 | C16 | 1.517834 |
| C16 | C18 | 1.387736 |
| C16 | C19 | 1.388195 |
| C18 | H45 | 1.081690 |
| C18 | C20 | 1.390409 |
| C19 | H46 | 1.083157 |
| C19 | C21 | 1.386426 |
| C20 | C22 | 1.389568 |
| C21 | C22 | 1.384655 |
| C21 | H47 | 1.082031 |
| C22 | H48 | 1.082738 |
| C23 | C24 | 1.389237 |
| C23 | C25 | 1.386997 |
| C24 | H49 | 1.083003 |
| C24 | C26 | 1.387234 |
| C25 | H50 | 1.082887 |
| C25 | C27 | 1.388062 |
| C26 | H51 | 1.082310 |
| C26 | C28 | 1.389223 |
| C27 | H52 | 1.082365 |
| C27 | C28 | 1.387827 |
| C28 | H53 | 1.082131 |
Solvation input
| CPCM Dielectric | -0.03005856Eh |
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 | -1210.10539873 | Eh |
| Nuclear Repulsion | 2548.61137892 | Eh |
| Electronic Energy | -3758.71677765 | Eh |
| One Electron Energy | -6708.25698884 | Eh |
| Two Electron Energy | 2949.54021119 | Eh |
| Potential Energy | -2414.80976961 | Eh |
| Kinetic Energy | 1204.70437088 | Eh |
| Virial Ratio | 2.00448328 | |
| Dispersion correction | -0.028905813 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.11845 | -34.25632 | 1.86212 |
| y | 12.21076 | -12.43617 | -0.22541 |
| z | -4.75291 | 3.89659 | -0.85632 |
| μ [Debye] | 5.24104 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10539873 | Eh |
| Final Single Point Energy | -1210.13430454 | |
| CPCM Dielectric | -0.03005856 | Eh |
| Nuclear Repulsion | 2548.61137892 | Eh |
| Dispersion correction | -0.028905813 | Eh |
Report data
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