GENERAL INFO
| Title: | Tetramethrin_RS_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/443801 |
| 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 | 1.342447 |
| O1 | C14 | 1.418545 |
| O2 | C12 | 1.205341 |
| O3 | C23 | 1.202942 |
| O4 | C24 | 1.204379 |
| N5 | C24 | 1.389848 |
| N5 | C14 | 1.429353 |
| N5 | C23 | 1.391329 |
| C6 | C10 | 1.510061 |
| C6 | C9 | 1.511980 |
| C6 | C8 | 1.504757 |
| C6 | C7 | 1.501310 |
| C7 | C11 | 1.474032 |
| C7 | H25 | 1.083773 |
| C7 | C8 | 1.539329 |
| C8 | H26 | 1.084341 |
| C8 | C12 | 1.472826 |
| C9 | H27 | 1.092175 |
| C9 | H28 | 1.091089 |
| C9 | H29 | 1.091799 |
| C10 | H32 | 1.091908 |
| C10 | H31 | 1.091509 |
| C10 | H30 | 1.085455 |
| C11 | H33 | 1.084314 |
| C11 | C13 | 1.338517 |
| C13 | C15 | 1.500166 |
| C13 | C16 | 1.498907 |
| C14 | H35 | 1.087614 |
| C14 | H34 | 1.089865 |
| C15 | H37 | 1.093686 |
| C15 | H38 | 1.093084 |
| C15 | H36 | 1.090362 |
| C16 | H39 | 1.092978 |
| C16 | H41 | 1.093921 |
| C16 | H40 | 1.088354 |
| C17 | C18 | 1.333403 |
| C17 | C23 | 1.484983 |
| C17 | C19 | 1.482934 |
| C18 | C20 | 1.483421 |
| C18 | C24 | 1.484037 |
| C19 | H43 | 1.092718 |
| C19 | H42 | 1.095010 |
| C19 | C21 | 1.529488 |
| C20 | C22 | 1.530030 |
| C20 | H45 | 1.092639 |
| C20 | H44 | 1.094788 |
| C21 | C22 | 1.528326 |
| C21 | H47 | 1.093954 |
| C21 | H46 | 1.091015 |
| C22 | H48 | 1.090951 |
| C22 | H49 | 1.093821 |
Solvation input
| CPCM Dielectric | -0.03342636Eh |
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 | -1094.87509200 | Eh |
| Nuclear Repulsion | 2218.90643873 | Eh |
| Electronic Energy | -3313.78153073 | Eh |
| One Electron Energy | -5900.39834399 | Eh |
| Two Electron Energy | 2586.61681326 | Eh |
| Potential Energy | -2184.91229802 | Eh |
| Kinetic Energy | 1090.03720602 | Eh |
| Virial Ratio | 2.00443828 | |
| Dispersion correction | -0.027109492 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.60234 | -8.19023 | -0.58790 |
| y | 24.33987 | -22.73588 | 1.60400 |
| z | 5.21134 | -5.76228 | -0.55094 |
| μ [Debye] | 4.56249 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.875092 | Eh |
| Final Single Point Energy | -1094.90220149 | |
| CPCM Dielectric | -0.03342636 | Eh |
| Nuclear Repulsion | 2218.90643873 | Eh |
| Dispersion correction | -0.027109492 | Eh |
Report data
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