GENERAL INFO
| Title: | Tetramethrin_RS_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414657 |
| 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 | 1.421272 |
| O1 | C12 | 1.345814 |
| O2 | C12 | 1.205540 |
| O3 | C23 | 1.204513 |
| O4 | C24 | 1.203518 |
| N5 | C24 | 1.390002 |
| N5 | C14 | 1.424016 |
| N5 | C23 | 1.389461 |
| C6 | C10 | 1.508190 |
| C6 | C9 | 1.511234 |
| C6 | C8 | 1.519236 |
| C6 | C7 | 1.487987 |
| C7 | C11 | 1.483955 |
| C7 | H25 | 1.086644 |
| C7 | C8 | 1.533257 |
| C8 | H26 | 1.083744 |
| C8 | C12 | 1.469108 |
| C9 | H27 | 1.091968 |
| C9 | H28 | 1.091948 |
| C9 | H29 | 1.090759 |
| C10 | H32 | 1.085952 |
| C10 | H31 | 1.091784 |
| C10 | H30 | 1.091762 |
| C11 | H33 | 1.085723 |
| C11 | C13 | 1.335485 |
| C13 | C16 | 1.496989 |
| C13 | C15 | 1.498010 |
| C14 | H34 | 1.087741 |
| C14 | H35 | 1.088292 |
| C15 | H38 | 1.093494 |
| C15 | H36 | 1.093360 |
| C15 | H37 | 1.089982 |
| C16 | H40 | 1.093196 |
| C16 | H41 | 1.088990 |
| C16 | H39 | 1.093545 |
| C17 | C19 | 1.483865 |
| C17 | C23 | 1.484253 |
| C17 | C18 | 1.333896 |
| C18 | C24 | 1.484181 |
| C18 | C20 | 1.483388 |
| C19 | H42 | 1.092685 |
| C19 | H43 | 1.095105 |
| C19 | C21 | 1.529756 |
| C20 | C22 | 1.529354 |
| C20 | H44 | 1.092676 |
| C20 | H45 | 1.094902 |
| C21 | C22 | 1.528829 |
| C21 | H47 | 1.090663 |
| C21 | H46 | 1.093616 |
| C22 | H48 | 1.093772 |
| C22 | H49 | 1.090796 |
Solvation input
| CPCM Dielectric | -0.03168069Eh |
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 | -1094.87670426 | Eh |
| Nuclear Repulsion | 2119.77472583 | Eh |
| Electronic Energy | -3214.65143008 | Eh |
| One Electron Energy | -5702.33600488 | Eh |
| Two Electron Energy | 2487.68457480 | Eh |
| Potential Energy | -2184.91978050 | Eh |
| Kinetic Energy | 1090.04307625 | Eh |
| Virial Ratio | 2.00443435 | |
| Dispersion correction | -0.023829976 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.27997 | -11.73064 | -1.45066 |
| y | 14.13721 | -13.89364 | 0.24357 |
| z | -9.07026 | 7.54892 | -1.52133 |
| μ [Debye] | 5.37890 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87670426 | Eh |
| Final Single Point Energy | -1094.90053423 | |
| CPCM Dielectric | -0.03168069 | Eh |
| Nuclear Repulsion | 2119.77472583 | Eh |
| Dispersion correction | -0.023829976 | Eh |
Report data
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