GENERAL INFO
| Title: | Tetramethrin_RR_CONF212_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464252 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.423342 |
| O1 | C12 | 1.337571 |
| O2 | C12 | 1.206713 |
| O3 | C23 | 1.204083 |
| O4 | C24 | 1.203595 |
| N5 | C23 | 1.390163 |
| N5 | C14 | 1.423797 |
| N5 | C24 | 1.390563 |
| C6 | C7 | 1.501921 |
| C6 | C8 | 1.520147 |
| C6 | C10 | 1.509722 |
| C6 | C9 | 1.509863 |
| C7 | C8 | 1.513389 |
| C7 | H25 | 1.084105 |
| C7 | C11 | 1.478541 |
| C8 | C12 | 1.475777 |
| C8 | H26 | 1.085222 |
| C9 | H29 | 1.092135 |
| C9 | H28 | 1.088426 |
| C9 | H27 | 1.091937 |
| C10 | H30 | 1.091919 |
| C10 | H32 | 1.089402 |
| C10 | H31 | 1.092125 |
| C11 | C13 | 1.336815 |
| C11 | H33 | 1.086483 |
| C13 | C15 | 1.499462 |
| C13 | C16 | 1.498793 |
| C14 | H34 | 1.087728 |
| C14 | H35 | 1.087665 |
| C15 | H38 | 1.093602 |
| C15 | H37 | 1.093415 |
| C15 | H36 | 1.090190 |
| C16 | H40 | 1.093770 |
| C16 | H39 | 1.088631 |
| C16 | H41 | 1.093128 |
| C17 | C23 | 1.483275 |
| C17 | C19 | 1.482924 |
| C17 | C18 | 1.334030 |
| C18 | C20 | 1.483314 |
| C18 | C24 | 1.484397 |
| C19 | H42 | 1.094981 |
| C19 | H43 | 1.092609 |
| C19 | C21 | 1.530038 |
| C20 | H44 | 1.094852 |
| C20 | H45 | 1.092743 |
| C20 | C22 | 1.530057 |
| C21 | H47 | 1.093826 |
| C21 | H46 | 1.090951 |
| C21 | C22 | 1.528209 |
| C22 | H49 | 1.093843 |
| C22 | H48 | 1.090917 |
Solvation input
| CPCM Dielectric | -0.03327423Eh |
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 | -1094.87815935 | Eh |
| Nuclear Repulsion | 2119.91348259 | Eh |
| Electronic Energy | -3214.79164194 | Eh |
| One Electron Energy | -5701.58618205 | Eh |
| Two Electron Energy | 2486.79454010 | Eh |
| Potential Energy | -2184.90834092 | Eh |
| Kinetic Energy | 1090.03018157 | Eh |
| Virial Ratio | 2.00444756 | |
| Dispersion correction | -0.024349197 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.82994 | 15.04595 | 1.21602 |
| y | -17.94025 | 15.96919 | -1.97107 |
| z | -14.63620 | 13.46326 | -1.17295 |
| μ [Debye] | 6.59870 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87815935 | Eh |
| Final Single Point Energy | -1094.90250855 | |
| CPCM Dielectric | -0.03327423 | Eh |
| Nuclear Repulsion | 2119.91348259 | Eh |
| Dispersion correction | -0.024349197 | Eh |
Report data
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