GENERAL INFO
| Title: | Tetramethrin_RS_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414698 |
| 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 | 1.334804 |
| O1 | C14 | 1.420431 |
| O2 | C12 | 1.208374 |
| O3 | C23 | 1.203889 |
| O4 | C24 | 1.204225 |
| N5 | C24 | 1.390161 |
| N5 | C23 | 1.390099 |
| N5 | C14 | 1.424021 |
| C6 | C10 | 1.509291 |
| C6 | C8 | 1.519089 |
| C6 | C7 | 1.491290 |
| C6 | C9 | 1.511491 |
| C7 | C11 | 1.482359 |
| C7 | H25 | 1.086275 |
| C7 | C8 | 1.533269 |
| C8 | C12 | 1.470716 |
| C8 | H26 | 1.083917 |
| C9 | H28 | 1.092069 |
| C9 | H27 | 1.090849 |
| C9 | H29 | 1.092025 |
| C10 | H32 | 1.092101 |
| C10 | H30 | 1.085832 |
| C10 | H31 | 1.091805 |
| C11 | C13 | 1.336392 |
| C11 | H33 | 1.085496 |
| C13 | C16 | 1.497595 |
| C13 | C15 | 1.498450 |
| C14 | H34 | 1.087868 |
| C14 | H35 | 1.087772 |
| C15 | H38 | 1.092750 |
| C15 | H36 | 1.090425 |
| C15 | H37 | 1.094010 |
| C16 | H41 | 1.089198 |
| C16 | H40 | 1.093435 |
| C16 | H39 | 1.094209 |
| C17 | C23 | 1.483257 |
| C17 | C19 | 1.482553 |
| C17 | C18 | 1.333665 |
| C18 | C24 | 1.483859 |
| C18 | C20 | 1.483002 |
| C19 | C21 | 1.529731 |
| C19 | H42 | 1.092742 |
| C19 | H43 | 1.095308 |
| C20 | H45 | 1.095012 |
| C20 | H44 | 1.092893 |
| C20 | C22 | 1.529607 |
| C21 | H47 | 1.090936 |
| C21 | C22 | 1.527552 |
| C21 | H46 | 1.093933 |
| C22 | H48 | 1.093971 |
| C22 | H49 | 1.090938 |
Solvation input
| CPCM Dielectric | -0.03362835Eh |
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 | -1094.87343399 | Eh |
| Nuclear Repulsion | 2228.97869122 | Eh |
| Electronic Energy | -3323.85212522 | Eh |
| One Electron Energy | -5919.91612829 | Eh |
| Two Electron Energy | 2596.06400307 | Eh |
| Potential Energy | -2184.92259340 | Eh |
| Kinetic Energy | 1090.04915941 | Eh |
| Virial Ratio | 2.00442574 | |
| Dispersion correction | -0.028756248 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.61797 | -4.93527 | -1.31731 |
| y | 20.48239 | -18.62776 | 1.85463 |
| z | 3.42634 | -2.59331 | 0.83303 |
| μ [Debye] | 6.15770 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87343399 | Eh |
| Final Single Point Energy | -1094.90219024 | |
| CPCM Dielectric | -0.03362835 | Eh |
| Nuclear Repulsion | 2228.97869122 | Eh |
| Dispersion correction | -0.028756248 | Eh |
Report data
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