GENERAL INFO
| Title: | Tetramethrin_RS_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406595 |
| 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 | 1.342769 |
| O1 | C14 | 1.418275 |
| O2 | C12 | 1.205556 |
| O3 | C23 | 1.205160 |
| O4 | C24 | 1.202829 |
| N5 | C14 | 1.428910 |
| N5 | C23 | 1.387880 |
| N5 | C24 | 1.391884 |
| C6 | C10 | 1.509905 |
| C6 | C9 | 1.511915 |
| C6 | C8 | 1.511692 |
| C6 | C7 | 1.491753 |
| C7 | C11 | 1.479715 |
| C7 | H25 | 1.085475 |
| C7 | C8 | 1.539781 |
| C8 | H26 | 1.083843 |
| C8 | C12 | 1.469555 |
| C9 | H27 | 1.091805 |
| C9 | H28 | 1.091111 |
| C9 | H29 | 1.091694 |
| C10 | H32 | 1.091845 |
| C10 | H31 | 1.091621 |
| C10 | H30 | 1.085364 |
| C11 | H33 | 1.084890 |
| C11 | C13 | 1.337188 |
| C13 | C16 | 1.498037 |
| C13 | C15 | 1.497271 |
| C14 | H34 | 1.090240 |
| C14 | H35 | 1.087813 |
| C15 | H38 | 1.090079 |
| C15 | H37 | 1.094144 |
| C15 | H36 | 1.093284 |
| C16 | H41 | 1.088731 |
| C16 | H40 | 1.092356 |
| C16 | H39 | 1.093338 |
| C17 | C23 | 1.484035 |
| C17 | C18 | 1.333366 |
| C17 | C19 | 1.482795 |
| C18 | C24 | 1.484376 |
| C18 | C20 | 1.482720 |
| C19 | H43 | 1.094552 |
| C19 | H42 | 1.092733 |
| C19 | C21 | 1.529533 |
| C20 | H44 | 1.092530 |
| C20 | C22 | 1.529262 |
| C20 | H45 | 1.094672 |
| C21 | H47 | 1.090895 |
| C21 | H46 | 1.093974 |
| C21 | C22 | 1.527938 |
| C22 | H48 | 1.093883 |
| C22 | H49 | 1.091085 |
Solvation input
| CPCM Dielectric | -0.03319860Eh |
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 | -1094.87514953 | Eh |
| Nuclear Repulsion | 2222.63291459 | Eh |
| Electronic Energy | -3317.50806412 | Eh |
| One Electron Energy | -5908.01622469 | Eh |
| Two Electron Energy | 2590.50816057 | Eh |
| Potential Energy | -2184.92733643 | Eh |
| Kinetic Energy | 1090.05218690 | Eh |
| Virial Ratio | 2.00442452 | |
| Dispersion correction | -0.027420286 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.99397 | -7.62900 | -0.63503 |
| y | 20.81933 | -19.51720 | 1.30214 |
| z | 5.41736 | -5.91290 | -0.49553 |
| μ [Debye] | 3.89184 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87514953 | Eh |
| Final Single Point Energy | -1094.90256981 | |
| CPCM Dielectric | -0.0331986 | Eh |
| Nuclear Repulsion | 2222.63291459 | Eh |
| Dispersion correction | -0.027420286 | Eh |
Report data
This HTML file
