GENERAL INFO
| Title: | Tetramethrin_RS_CONF247_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/443825 |
| 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 | C12 | 1.336860 |
| O1 | C14 | 1.426823 |
| O2 | C12 | 1.208669 |
| O3 | C23 | 1.203483 |
| O4 | C24 | 1.203325 |
| N5 | C23 | 1.390651 |
| N5 | C14 | 1.419612 |
| N5 | C24 | 1.391077 |
| C6 | C9 | 1.510300 |
| C6 | C8 | 1.515117 |
| C6 | C10 | 1.508770 |
| C6 | C7 | 1.497295 |
| C7 | C11 | 1.476587 |
| C7 | C8 | 1.532169 |
| C7 | H25 | 1.084538 |
| C8 | H26 | 1.083739 |
| C8 | C12 | 1.473425 |
| C9 | H28 | 1.091981 |
| C9 | H29 | 1.091941 |
| C9 | H27 | 1.090859 |
| C10 | H31 | 1.091725 |
| C10 | H32 | 1.085582 |
| C10 | H30 | 1.091365 |
| C11 | C13 | 1.337908 |
| C11 | H33 | 1.083492 |
| C13 | C15 | 1.500153 |
| C13 | C16 | 1.497414 |
| C14 | H34 | 1.089617 |
| C14 | H35 | 1.090098 |
| C15 | H38 | 1.089777 |
| C15 | H36 | 1.093365 |
| C15 | H37 | 1.093222 |
| C16 | H39 | 1.092838 |
| C16 | H41 | 1.087706 |
| C16 | H40 | 1.093093 |
| C17 | C23 | 1.484277 |
| C17 | C19 | 1.483093 |
| C17 | C18 | 1.333922 |
| C18 | C24 | 1.483041 |
| C18 | C20 | 1.483225 |
| C19 | H42 | 1.092697 |
| C19 | H43 | 1.094853 |
| C19 | C21 | 1.530074 |
| C20 | H44 | 1.092691 |
| C20 | H45 | 1.094868 |
| C20 | C22 | 1.529802 |
| C21 | H46 | 1.093836 |
| C21 | C22 | 1.528129 |
| C21 | H47 | 1.090853 |
| C22 | H49 | 1.090955 |
| C22 | H48 | 1.093843 |
Solvation input
| CPCM Dielectric | -0.03011479Eh |
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 | -1094.87820499 | Eh |
| Nuclear Repulsion | 2040.80705429 | Eh |
| Electronic Energy | -3135.68525928 | Eh |
| One Electron Energy | -5543.89828752 | Eh |
| Two Electron Energy | 2408.21302823 | Eh |
| Potential Energy | -2184.91416617 | Eh |
| Kinetic Energy | 1090.03596118 | Eh |
| Virial Ratio | 2.00444228 | |
| Dispersion correction | -0.021735486 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.37138 | -18.88292 | -1.51154 |
| y | 16.13243 | -15.07080 | 1.06163 |
| z | -1.28735 | 0.17951 | -1.10784 |
| μ [Debye] | 5.47468 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87820499 | Eh |
| Final Single Point Energy | -1094.89994048 | |
| CPCM Dielectric | -0.03011479 | Eh |
| Nuclear Repulsion | 2040.80705429 | Eh |
| Dispersion correction | -0.021735486 | Eh |
Report data
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