GENERAL INFO
| Title: | Cyphenothrin_RR_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413672 |
| 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 | 1.418657 |
| O1 | C11 | 1.341962 |
| O2 | C11 | 1.205687 |
| O3 | C20 | 1.363641 |
| O3 | C23 | 1.369731 |
| N4 | C17 | 1.148581 |
| C5 | C7 | 1.521438 |
| C5 | C6 | 1.498170 |
| C5 | C9 | 1.510298 |
| C5 | C8 | 1.509733 |
| C6 | C7 | 1.518112 |
| C6 | H29 | 1.084587 |
| C6 | C10 | 1.479516 |
| C7 | H30 | 1.084794 |
| C7 | C11 | 1.470524 |
| C8 | H31 | 1.091991 |
| C8 | H32 | 1.087334 |
| C8 | H33 | 1.091914 |
| C9 | H34 | 1.089530 |
| C9 | H35 | 1.091718 |
| C9 | H36 | 1.091983 |
| C10 | H37 | 1.086421 |
| C10 | C12 | 1.336604 |
| C12 | C13 | 1.497788 |
| C12 | C14 | 1.498620 |
| C13 | H39 | 1.092943 |
| C13 | H38 | 1.093819 |
| C13 | H40 | 1.088330 |
| C14 | H41 | 1.093590 |
| C14 | H43 | 1.093451 |
| C14 | H42 | 1.090154 |
| C15 | C17 | 1.465131 |
| C15 | H44 | 1.095067 |
| C15 | C16 | 1.511449 |
| C16 | C19 | 1.386898 |
| C16 | C18 | 1.389193 |
| C18 | C20 | 1.387459 |
| C18 | H45 | 1.083850 |
| C19 | H46 | 1.082604 |
| C19 | C21 | 1.387589 |
| C20 | C22 | 1.389109 |
| C21 | C22 | 1.385118 |
| C21 | H47 | 1.081907 |
| C22 | H48 | 1.082720 |
| C23 | C25 | 1.387409 |
| C23 | C24 | 1.389973 |
| C24 | H49 | 1.082946 |
| C24 | C26 | 1.387570 |
| C25 | H50 | 1.082891 |
| C25 | C27 | 1.387688 |
| C26 | H51 | 1.082420 |
| C26 | C28 | 1.389038 |
| C27 | C28 | 1.387880 |
| C27 | H52 | 1.082404 |
| C28 | H53 | 1.082056 |
Solvation input
| CPCM Dielectric | -0.03174427Eh |
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 | -1210.10457484 | Eh |
| Nuclear Repulsion | 2595.74749579 | Eh |
| Electronic Energy | -3805.85207063 | Eh |
| One Electron Energy | -6802.57809895 | Eh |
| Two Electron Energy | 2996.72602832 | Eh |
| Potential Energy | -2414.81452448 | Eh |
| Kinetic Energy | 1204.70994964 | Eh |
| Virial Ratio | 2.00447795 | |
| Dispersion correction | -0.029918897 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.09565 | -30.52600 | 1.56964 |
| y | 11.41589 | -11.35411 | 0.06178 |
| z | 0.96368 | -1.70742 | -0.74374 |
| μ [Debye] | 4.41772 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10457484 | Eh |
| Final Single Point Energy | -1210.13449374 | |
| CPCM Dielectric | -0.03174427 | Eh |
| Nuclear Repulsion | 2595.74749579 | Eh |
| Dispersion correction | -0.029918897 | Eh |
Report data
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