GENERAL INFO
| Title: | Tetramethrin_RR_CONF95_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444029 |
| 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 | 1.340459 |
| O1 | C14 | 1.420340 |
| O2 | C12 | 1.206468 |
| O3 | C23 | 1.202781 |
| O4 | C24 | 1.204436 |
| N5 | C24 | 1.388994 |
| N5 | C14 | 1.427462 |
| N5 | C23 | 1.391681 |
| C6 | C7 | 1.496885 |
| C6 | C9 | 1.509050 |
| C6 | C10 | 1.510160 |
| C6 | C8 | 1.521044 |
| C7 | C8 | 1.521856 |
| C7 | H25 | 1.084489 |
| C7 | C11 | 1.474748 |
| C8 | C12 | 1.471864 |
| C8 | H26 | 1.084341 |
| C9 | H29 | 1.092168 |
| C9 | H27 | 1.087117 |
| C9 | H28 | 1.091960 |
| C10 | H30 | 1.091997 |
| C10 | H32 | 1.091774 |
| C10 | H31 | 1.089153 |
| C11 | H33 | 1.086059 |
| C11 | C13 | 1.337367 |
| C13 | C16 | 1.497845 |
| C13 | C15 | 1.499750 |
| C14 | H35 | 1.089790 |
| C14 | H34 | 1.087513 |
| C15 | H36 | 1.093370 |
| C15 | H38 | 1.090035 |
| C15 | H37 | 1.093523 |
| C16 | H41 | 1.087884 |
| C16 | H40 | 1.092872 |
| C16 | H39 | 1.092834 |
| C17 | C23 | 1.485474 |
| C17 | C19 | 1.483268 |
| C17 | C18 | 1.333186 |
| C18 | C20 | 1.483458 |
| C18 | C24 | 1.483408 |
| C19 | C21 | 1.530190 |
| C19 | H42 | 1.094822 |
| C19 | H43 | 1.092709 |
| C20 | C22 | 1.529251 |
| C20 | H44 | 1.094773 |
| C20 | H45 | 1.092555 |
| C21 | C22 | 1.528260 |
| C21 | H47 | 1.093747 |
| C21 | H46 | 1.090912 |
| C22 | H48 | 1.090911 |
| C22 | H49 | 1.093890 |
Solvation input
| CPCM Dielectric | -0.03317794Eh |
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 | -1094.88035632 | Eh |
| Nuclear Repulsion | 2094.88314034 | Eh |
| Electronic Energy | -3189.76349665 | Eh |
| One Electron Energy | -5652.43628139 | Eh |
| Two Electron Energy | 2462.67278473 | Eh |
| Potential Energy | -2184.92098177 | Eh |
| Kinetic Energy | 1090.04062545 | Eh |
| Virial Ratio | 2.00443995 | |
| Dispersion correction | -0.022429240 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.21524 | 19.57248 | 0.35725 |
| y | -17.35657 | 16.18430 | -1.17227 |
| z | -8.29202 | 8.47721 | 0.18519 |
| μ [Debye] | 3.15033 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.88035632 | Eh |
| Final Single Point Energy | -1094.90278556 | |
| CPCM Dielectric | -0.03317794 | Eh |
| Nuclear Repulsion | 2094.88314034 | Eh |
| Dispersion correction | -0.022429240 | Eh |
Report data
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