GENERAL INFO
| Title: | Cyphenothrin_RR_CONF870_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458797 |
| 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 | 1.417853 |
| O1 | C11 | 1.341744 |
| O2 | C11 | 1.205472 |
| O3 | C20 | 1.361881 |
| O3 | C23 | 1.371652 |
| N4 | C17 | 1.148364 |
| C5 | C6 | 1.498029 |
| C5 | C9 | 1.510582 |
| C5 | C7 | 1.521577 |
| C5 | C8 | 1.510168 |
| C6 | C10 | 1.474683 |
| C6 | C7 | 1.521733 |
| C6 | H29 | 1.083552 |
| C7 | H30 | 1.084491 |
| C7 | C11 | 1.470608 |
| C8 | H33 | 1.091952 |
| C8 | H31 | 1.092011 |
| C8 | H32 | 1.087734 |
| C9 | H35 | 1.092017 |
| C9 | H34 | 1.091790 |
| C9 | H36 | 1.089147 |
| C10 | C12 | 1.337806 |
| C10 | H37 | 1.086060 |
| C12 | C14 | 1.499599 |
| C12 | C13 | 1.498876 |
| C13 | H39 | 1.093503 |
| C13 | H38 | 1.088099 |
| C13 | H40 | 1.092600 |
| C14 | H41 | 1.093424 |
| C14 | H43 | 1.090106 |
| C14 | H42 | 1.093451 |
| C15 | H44 | 1.095057 |
| C15 | C16 | 1.511681 |
| C15 | C17 | 1.465269 |
| C16 | C19 | 1.390235 |
| C16 | C18 | 1.385725 |
| C18 | H45 | 1.083653 |
| C18 | C20 | 1.389311 |
| C19 | H46 | 1.082641 |
| C19 | C21 | 1.385586 |
| C20 | C22 | 1.388840 |
| C21 | C22 | 1.387701 |
| C21 | H47 | 1.082004 |
| C22 | H48 | 1.082462 |
| C23 | C25 | 1.389128 |
| C23 | C24 | 1.386030 |
| C24 | C26 | 1.388467 |
| C24 | H49 | 1.082815 |
| C25 | C27 | 1.387018 |
| C25 | H50 | 1.083244 |
| C26 | H51 | 1.082381 |
| C26 | C28 | 1.387525 |
| C27 | H52 | 1.082360 |
| C27 | C28 | 1.389068 |
| C28 | H53 | 1.082112 |
Solvation input
| CPCM Dielectric | -0.03188997Eh |
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 | -1210.10521291 | Eh |
| Nuclear Repulsion | 2424.79417812 | Eh |
| Electronic Energy | -3634.89939104 | Eh |
| One Electron Energy | -6460.81484461 | Eh |
| Two Electron Energy | 2825.91545357 | Eh |
| Potential Energy | -2414.81157946 | Eh |
| Kinetic Energy | 1204.70636655 | Eh |
| Virial Ratio | 2.00448146 | |
| Dispersion correction | -0.025035535 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.18734 | -24.26854 | 1.91880 |
| y | 23.66123 | -23.91209 | -0.25085 |
| z | 10.09274 | -9.92267 | 0.17007 |
| μ [Debye] | 4.93767 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10521291 | Eh |
| Final Single Point Energy | -1210.13024845 | |
| CPCM Dielectric | -0.03188997 | Eh |
| Nuclear Repulsion | 2424.79417812 | Eh |
| Dispersion correction | -0.025035535 | Eh |
Report data
This HTML file
