GENERAL INFO
| Title: | Tetramethrin_RR_CONF122_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414958 |
| 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 | 1.340565 |
| O1 | C14 | 1.422568 |
| O2 | C12 | 1.206824 |
| O3 | C23 | 1.203480 |
| O4 | C24 | 1.204504 |
| N5 | C24 | 1.388970 |
| N5 | C14 | 1.423968 |
| N5 | C23 | 1.389505 |
| C6 | C9 | 1.508963 |
| C6 | C10 | 1.509390 |
| C6 | C7 | 1.490210 |
| C6 | C8 | 1.524906 |
| C7 | H25 | 1.087261 |
| C7 | C8 | 1.515573 |
| C7 | C11 | 1.485761 |
| C8 | C12 | 1.472032 |
| C8 | H26 | 1.084291 |
| C9 | H27 | 1.087900 |
| C9 | H28 | 1.092047 |
| C9 | H29 | 1.092316 |
| C10 | H32 | 1.090096 |
| C10 | H30 | 1.091694 |
| C10 | H31 | 1.092225 |
| C11 | H33 | 1.086461 |
| C11 | C13 | 1.335454 |
| C13 | C16 | 1.497277 |
| C13 | C15 | 1.497692 |
| C14 | H34 | 1.088169 |
| C14 | H35 | 1.088719 |
| C15 | H37 | 1.093420 |
| C15 | H38 | 1.090049 |
| C15 | H36 | 1.093349 |
| C16 | H41 | 1.088657 |
| C16 | H39 | 1.092425 |
| C16 | H40 | 1.093205 |
| C17 | C23 | 1.484375 |
| C17 | C19 | 1.483300 |
| C17 | C18 | 1.333907 |
| C18 | C20 | 1.483082 |
| C18 | C24 | 1.484132 |
| C19 | C21 | 1.529467 |
| C19 | H42 | 1.094888 |
| C19 | H43 | 1.092710 |
| C20 | C22 | 1.530620 |
| C20 | H44 | 1.094930 |
| C20 | H45 | 1.092797 |
| C21 | H47 | 1.093929 |
| C21 | C22 | 1.528067 |
| C21 | H46 | 1.090922 |
| C22 | H48 | 1.090940 |
| C22 | H49 | 1.093772 |
Solvation input
| CPCM Dielectric | -0.02946615Eh |
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 | -1094.87849530 | Eh |
| Nuclear Repulsion | 2074.02006810 | Eh |
| Electronic Energy | -3168.89856340 | Eh |
| One Electron Energy | -5610.33826368 | Eh |
| Two Electron Energy | 2441.43970028 | Eh |
| Potential Energy | -2184.92237092 | Eh |
| Kinetic Energy | 1090.04387562 | Eh |
| Virial Ratio | 2.00443525 | |
| Dispersion correction | -0.022999133 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.36156 | 17.77046 | 1.40889 |
| y | -14.63853 | 13.13079 | -1.50775 |
| z | 0.42615 | -0.63807 | -0.21192 |
| μ [Debye] | 5.27273 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.8784953 | Eh |
| Final Single Point Energy | -1094.90149443 | |
| CPCM Dielectric | -0.02946615 | Eh |
| Nuclear Repulsion | 2074.0200681 | Eh |
| Dispersion correction | -0.022999133 | Eh |
Report data
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