GENERAL INFO
| Title: | Tetramethrin_RR_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444057 |
| 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 | 1.338826 |
| O1 | C14 | 1.420730 |
| O2 | C12 | 1.205711 |
| O3 | C23 | 1.202499 |
| O4 | C24 | 1.204670 |
| N5 | C24 | 1.388871 |
| N5 | C14 | 1.429149 |
| N5 | C23 | 1.392691 |
| C6 | C8 | 1.519719 |
| C6 | C9 | 1.510120 |
| C6 | C10 | 1.508411 |
| C6 | C7 | 1.498214 |
| C7 | C11 | 1.481405 |
| C7 | H25 | 1.085523 |
| C7 | C8 | 1.511186 |
| C8 | C12 | 1.475006 |
| C8 | H26 | 1.085014 |
| C9 | H27 | 1.092551 |
| C9 | H29 | 1.091895 |
| C9 | H28 | 1.089328 |
| C10 | H31 | 1.089769 |
| C10 | H32 | 1.091751 |
| C10 | H30 | 1.092145 |
| C11 | H33 | 1.085858 |
| C11 | C13 | 1.336456 |
| C13 | C15 | 1.498639 |
| C13 | C16 | 1.498087 |
| C14 | H34 | 1.090023 |
| C14 | H35 | 1.087364 |
| C15 | H38 | 1.093350 |
| C15 | H37 | 1.093539 |
| C15 | H36 | 1.090078 |
| C16 | H40 | 1.093006 |
| C16 | H41 | 1.088471 |
| C16 | H39 | 1.092645 |
| C17 | C23 | 1.483929 |
| C17 | C19 | 1.483250 |
| C17 | C18 | 1.333313 |
| C18 | C20 | 1.483107 |
| C18 | C24 | 1.483799 |
| C19 | C21 | 1.529827 |
| C19 | H42 | 1.094811 |
| C19 | H43 | 1.092487 |
| C20 | C22 | 1.529620 |
| C20 | H45 | 1.092662 |
| C20 | H44 | 1.095185 |
| C21 | C22 | 1.528183 |
| C21 | H46 | 1.091022 |
| C21 | H47 | 1.093980 |
| C22 | H49 | 1.093896 |
| C22 | H48 | 1.090914 |
Solvation input
| CPCM Dielectric | -0.03183820Eh |
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 | -1094.87758275 | Eh |
| Nuclear Repulsion | 2145.05042129 | Eh |
| Electronic Energy | -3239.92800404 | Eh |
| One Electron Energy | -5752.60085169 | Eh |
| Two Electron Energy | 2512.67284765 | Eh |
| Potential Energy | -2184.92433423 | Eh |
| Kinetic Energy | 1090.04675148 | Eh |
| Virial Ratio | 2.00443177 | |
| Dispersion correction | -0.025074743 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.21482 | 17.55906 | 0.34424 |
| y | -13.73615 | 13.80003 | 0.06388 |
| z | -13.06581 | 11.73190 | -1.33390 |
| μ [Debye] | 3.50536 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87758275 | Eh |
| Final Single Point Energy | -1094.90265749 | |
| CPCM Dielectric | -0.0318382 | Eh |
| Nuclear Repulsion | 2145.05042129 | Eh |
| Dispersion correction | -0.025074743 | Eh |
Report data
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