GENERAL INFO
| Title: | Tetramethrin_RR_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414912 |
| 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 | 1.419609 |
| O1 | C12 | 1.341837 |
| O2 | C12 | 1.207206 |
| O3 | C23 | 1.202441 |
| O4 | C24 | 1.204764 |
| N5 | C24 | 1.389032 |
| N5 | C14 | 1.429113 |
| N5 | C23 | 1.392440 |
| C6 | C10 | 1.510217 |
| C6 | C8 | 1.519448 |
| C6 | C9 | 1.509327 |
| C6 | C7 | 1.486792 |
| C7 | H25 | 1.087519 |
| C7 | C11 | 1.483936 |
| C7 | C8 | 1.527007 |
| C8 | H26 | 1.083774 |
| C8 | C12 | 1.468143 |
| C9 | H27 | 1.091873 |
| C9 | H28 | 1.087092 |
| C9 | H29 | 1.092017 |
| C10 | H31 | 1.090027 |
| C10 | H32 | 1.091682 |
| C10 | H30 | 1.092005 |
| C11 | C13 | 1.336187 |
| C11 | H33 | 1.086293 |
| C13 | C16 | 1.499174 |
| C13 | C15 | 1.497666 |
| C14 | H34 | 1.087559 |
| C14 | H35 | 1.089973 |
| C15 | H36 | 1.093416 |
| C15 | H37 | 1.090006 |
| C15 | H38 | 1.093227 |
| C16 | H40 | 1.092306 |
| C16 | H39 | 1.093286 |
| C16 | H41 | 1.088627 |
| C17 | C19 | 1.482564 |
| C17 | C23 | 1.484056 |
| C17 | C18 | 1.333136 |
| C18 | C20 | 1.483001 |
| C18 | C24 | 1.483592 |
| C19 | H43 | 1.092760 |
| C19 | H42 | 1.094773 |
| C19 | C21 | 1.529549 |
| C20 | H44 | 1.094795 |
| C20 | H45 | 1.093111 |
| C20 | C22 | 1.530179 |
| C21 | H47 | 1.093752 |
| C21 | H46 | 1.090866 |
| C21 | C22 | 1.528382 |
| C22 | H48 | 1.090819 |
| C22 | H49 | 1.093812 |
Solvation input
| CPCM Dielectric | -0.03152886Eh |
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 | -1094.87779148 | Eh |
| Nuclear Repulsion | 2177.33670768 | Eh |
| Electronic Energy | -3272.21449916 | Eh |
| One Electron Energy | -5817.20048779 | Eh |
| Two Electron Energy | 2544.98598863 | Eh |
| Potential Energy | -2184.93091235 | Eh |
| Kinetic Energy | 1090.05312087 | Eh |
| Virial Ratio | 2.00442609 | |
| Dispersion correction | -0.025844007 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.71829 | 15.00092 | 0.28263 |
| y | -17.02569 | 15.50600 | -1.51969 |
| z | -8.63555 | 8.67022 | 0.03467 |
| μ [Debye] | 3.92997 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87779148 | Eh |
| Final Single Point Energy | -1094.90363549 | |
| CPCM Dielectric | -0.03152886 | Eh |
| Nuclear Repulsion | 2177.33670768 | Eh |
| Dispersion correction | -0.025844007 | Eh |
Report data
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