GENERAL INFO
| Title: | Tetramethrin_RS_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406589 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.421532 |
| O1 | C12 | 1.344699 |
| O2 | C12 | 1.206141 |
| O3 | C23 | 1.204507 |
| O4 | C24 | 1.203598 |
| N5 | C24 | 1.390226 |
| N5 | C14 | 1.423710 |
| N5 | C23 | 1.388929 |
| C6 | C10 | 1.508330 |
| C6 | C9 | 1.511280 |
| C6 | C8 | 1.518623 |
| C6 | C7 | 1.487758 |
| C7 | C11 | 1.483989 |
| C7 | H25 | 1.086888 |
| C7 | C8 | 1.533281 |
| C8 | H26 | 1.083684 |
| C8 | C12 | 1.469374 |
| C9 | H28 | 1.091962 |
| C9 | H29 | 1.091966 |
| C9 | H27 | 1.090855 |
| C10 | H32 | 1.086109 |
| C10 | H31 | 1.092032 |
| C10 | H30 | 1.091734 |
| C11 | H33 | 1.085745 |
| C11 | C13 | 1.335664 |
| C13 | C16 | 1.497540 |
| C13 | C15 | 1.497803 |
| C14 | H34 | 1.088058 |
| C14 | H35 | 1.089010 |
| C15 | H36 | 1.093278 |
| C15 | H37 | 1.093604 |
| C15 | H38 | 1.090155 |
| C16 | H41 | 1.092539 |
| C16 | H39 | 1.089002 |
| C16 | H40 | 1.093311 |
| C17 | C23 | 1.483046 |
| C17 | C19 | 1.482906 |
| C17 | C18 | 1.333660 |
| C18 | C24 | 1.485390 |
| C18 | C20 | 1.483149 |
| C19 | H43 | 1.095019 |
| C19 | C21 | 1.529867 |
| C19 | H42 | 1.092691 |
| C20 | C22 | 1.530264 |
| C20 | H44 | 1.092616 |
| C20 | H45 | 1.094902 |
| C21 | C22 | 1.528727 |
| C21 | H47 | 1.090922 |
| C21 | H46 | 1.093657 |
| C22 | H48 | 1.093698 |
| C22 | H49 | 1.090995 |
Solvation input
| CPCM Dielectric | -0.03085774Eh |
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 | -1094.87645516 | Eh |
| Nuclear Repulsion | 2112.10516698 | Eh |
| Electronic Energy | -3206.98162214 | Eh |
| One Electron Energy | -5686.90808440 | Eh |
| Two Electron Energy | 2479.92646227 | Eh |
| Potential Energy | -2184.91405564 | Eh |
| Kinetic Energy | 1090.03760049 | Eh |
| Virial Ratio | 2.00443916 | |
| Dispersion correction | -0.023763430 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.47079 | -12.00553 | -1.53474 |
| y | 13.37405 | -13.13363 | 0.24042 |
| z | -8.86463 | 7.32879 | -1.53584 |
| μ [Debye] | 5.55255 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87645516 | Eh |
| Final Single Point Energy | -1094.90021859 | |
| CPCM Dielectric | -0.03085774 | Eh |
| Nuclear Repulsion | 2112.10516698 | Eh |
| Dispersion correction | -0.023763430 | Eh |
Report data
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