GENERAL INFO
| Title: | Cyphenothrin_RR_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420569 |
| 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 | 1.414958 |
| O1 | C11 | 1.344063 |
| O2 | C11 | 1.205472 |
| O3 | C23 | 1.368455 |
| O3 | C20 | 1.366737 |
| N4 | C17 | 1.148591 |
| C5 | C6 | 1.495954 |
| C5 | C9 | 1.510529 |
| C5 | C7 | 1.520829 |
| C5 | C8 | 1.509791 |
| C6 | C10 | 1.475646 |
| C6 | H29 | 1.083609 |
| C6 | C7 | 1.524456 |
| C7 | C11 | 1.470279 |
| C7 | H30 | 1.084398 |
| C8 | H32 | 1.087808 |
| C8 | H31 | 1.091841 |
| C8 | H33 | 1.091906 |
| C9 | H34 | 1.089186 |
| C9 | H35 | 1.091745 |
| C9 | H36 | 1.091990 |
| C10 | C12 | 1.337777 |
| C10 | H37 | 1.085768 |
| C12 | C13 | 1.498028 |
| C12 | C14 | 1.499050 |
| C13 | H38 | 1.093034 |
| C13 | H40 | 1.093328 |
| C13 | H39 | 1.087969 |
| C14 | H43 | 1.092676 |
| C14 | H42 | 1.093753 |
| C14 | H41 | 1.090115 |
| C15 | C17 | 1.464938 |
| C15 | H44 | 1.095358 |
| C15 | C16 | 1.514796 |
| C16 | C18 | 1.386038 |
| C16 | C19 | 1.388506 |
| C18 | C20 | 1.387400 |
| C18 | H45 | 1.083469 |
| C19 | H46 | 1.082889 |
| C19 | C21 | 1.386149 |
| C20 | C22 | 1.385618 |
| C21 | C22 | 1.387586 |
| C21 | H47 | 1.081829 |
| C22 | H48 | 1.082622 |
| C23 | C24 | 1.390984 |
| C23 | C25 | 1.389658 |
| C24 | H49 | 1.082244 |
| C24 | C26 | 1.388413 |
| C25 | H50 | 1.083054 |
| C25 | C27 | 1.386631 |
| C26 | C28 | 1.387057 |
| C26 | H51 | 1.082493 |
| C27 | C28 | 1.388943 |
| C27 | H52 | 1.082529 |
| C28 | H53 | 1.081963 |
Solvation input
| CPCM Dielectric | -0.03197632Eh |
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 | -1210.10330925 | Eh |
| Nuclear Repulsion | 2643.44861124 | Eh |
| Electronic Energy | -3853.55192049 | Eh |
| One Electron Energy | -6898.02142781 | Eh |
| Two Electron Energy | 3044.46950731 | Eh |
| Potential Energy | -2414.81541451 | Eh |
| Kinetic Energy | 1204.71210526 | Eh |
| Virial Ratio | 2.00447510 | |
| Dispersion correction | -0.032043830 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.80622 | -27.54495 | 1.26127 |
| y | 8.86784 | -8.93532 | -0.06748 |
| z | 1.40875 | -2.23343 | -0.82468 |
| μ [Debye] | 3.83421 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10330925 | Eh |
| Final Single Point Energy | -1210.13535308 | |
| CPCM Dielectric | -0.03197632 | Eh |
| Nuclear Repulsion | 2643.44861124 | Eh |
| Dispersion correction | -0.032043830 | Eh |
Report data
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