GENERAL INFO
| Title: | Tetramethrin_RS_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403735 |
| 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 | 1.420046 |
| O1 | C12 | 1.335379 |
| O2 | C12 | 1.208267 |
| O3 | C23 | 1.203911 |
| O4 | C24 | 1.204354 |
| N5 | C24 | 1.389971 |
| N5 | C23 | 1.390258 |
| N5 | C14 | 1.424697 |
| C6 | C10 | 1.509443 |
| C6 | C8 | 1.519247 |
| C6 | C7 | 1.491207 |
| C6 | C9 | 1.511682 |
| C7 | C11 | 1.481517 |
| C7 | H25 | 1.086261 |
| C7 | C8 | 1.533850 |
| C8 | C12 | 1.470912 |
| C8 | H26 | 1.083904 |
| C9 | H29 | 1.092005 |
| C9 | H28 | 1.090884 |
| C9 | H27 | 1.092007 |
| C10 | H32 | 1.092020 |
| C10 | H30 | 1.085891 |
| C10 | H31 | 1.091755 |
| C11 | C13 | 1.336492 |
| C11 | H33 | 1.085236 |
| C13 | C16 | 1.497735 |
| C13 | C15 | 1.498716 |
| C14 | H34 | 1.087800 |
| C14 | H35 | 1.087790 |
| C15 | H38 | 1.092306 |
| C15 | H36 | 1.090412 |
| C15 | H37 | 1.093912 |
| C16 | H40 | 1.088808 |
| C16 | H39 | 1.092322 |
| C16 | H41 | 1.093970 |
| C17 | C23 | 1.483684 |
| C17 | C19 | 1.482580 |
| C17 | C18 | 1.333547 |
| C18 | C24 | 1.483690 |
| C18 | C20 | 1.483020 |
| C19 | C21 | 1.529713 |
| C19 | H42 | 1.092682 |
| C19 | H43 | 1.095428 |
| C20 | H45 | 1.094926 |
| C20 | H44 | 1.092895 |
| C20 | C22 | 1.529817 |
| C21 | H47 | 1.090960 |
| C21 | C22 | 1.527554 |
| C21 | H46 | 1.093904 |
| C22 | H48 | 1.093884 |
| C22 | H49 | 1.090964 |
Solvation input
| CPCM Dielectric | -0.03371370Eh |
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 | -1094.87315529 | Eh |
| Nuclear Repulsion | 2231.33395965 | Eh |
| Electronic Energy | -3326.20711494 | Eh |
| One Electron Energy | -5924.61583637 | Eh |
| Two Electron Energy | 2598.40872142 | Eh |
| Potential Energy | -2184.92378321 | Eh |
| Kinetic Energy | 1090.05062792 | Eh |
| Virial Ratio | 2.00442413 | |
| Dispersion correction | -0.028956216 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.61876 | -4.93380 | -1.31505 |
| y | 20.34745 | -18.50408 | 1.84338 |
| z | 3.18123 | -2.37460 | 0.80663 |
| μ [Debye] | 6.10986 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87315529 | Eh |
| Final Single Point Energy | -1094.90211151 | |
| CPCM Dielectric | -0.0337137 | Eh |
| Nuclear Repulsion | 2231.33395965 | Eh |
| Dispersion correction | -0.028956216 | Eh |
Report data
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