GENERAL INFO
| Title: | Tetramethrin_RS_CONF97_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/443773 |
| 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 | 1.343549 |
| O1 | C14 | 1.418498 |
| O2 | C12 | 1.205186 |
| O3 | C23 | 1.202832 |
| O4 | C24 | 1.204686 |
| N5 | C24 | 1.388282 |
| N5 | C14 | 1.429091 |
| N5 | C23 | 1.391845 |
| C6 | C9 | 1.508632 |
| C6 | C10 | 1.508174 |
| C6 | C8 | 1.523965 |
| C6 | C7 | 1.490462 |
| C7 | H25 | 1.087836 |
| C7 | C8 | 1.520061 |
| C7 | C11 | 1.485364 |
| C8 | H26 | 1.083980 |
| C8 | C12 | 1.470387 |
| C9 | H27 | 1.092179 |
| C9 | H29 | 1.090698 |
| C9 | H28 | 1.091675 |
| C10 | H32 | 1.086919 |
| C10 | H31 | 1.091695 |
| C10 | H30 | 1.091685 |
| C11 | H33 | 1.086750 |
| C11 | C13 | 1.333855 |
| C13 | C15 | 1.497831 |
| C13 | C16 | 1.496957 |
| C14 | H34 | 1.087452 |
| C14 | H35 | 1.090258 |
| C15 | H36 | 1.090127 |
| C15 | H38 | 1.093306 |
| C15 | H37 | 1.092998 |
| C16 | H40 | 1.088447 |
| C16 | H39 | 1.093085 |
| C16 | H41 | 1.093266 |
| C17 | C23 | 1.483842 |
| C17 | C19 | 1.482589 |
| C17 | C18 | 1.333265 |
| C18 | C20 | 1.483196 |
| C18 | C24 | 1.484094 |
| C19 | H42 | 1.092630 |
| C19 | C21 | 1.529406 |
| C19 | H43 | 1.094938 |
| C20 | C22 | 1.530117 |
| C20 | H44 | 1.092508 |
| C20 | H45 | 1.094950 |
| C21 | C22 | 1.528040 |
| C21 | H47 | 1.090817 |
| C21 | H46 | 1.093709 |
| C22 | H49 | 1.090902 |
| C22 | H48 | 1.093944 |
Solvation input
| CPCM Dielectric | -0.03297387Eh |
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 | -1094.87465263 | Eh |
| Nuclear Repulsion | 2176.30051348 | Eh |
| Electronic Energy | -3271.17516611 | Eh |
| One Electron Energy | -5815.68877454 | Eh |
| Two Electron Energy | 2544.51360843 | Eh |
| Potential Energy | -2184.93928376 | Eh |
| Kinetic Energy | 1090.06463113 | Eh |
| Virial Ratio | 2.00441260 | |
| Dispersion correction | -0.025203539 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.11557 | -10.54560 | -0.43003 |
| y | 14.34922 | -14.52127 | -0.17205 |
| z | 10.95826 | -9.87821 | 1.08006 |
| μ [Debye] | 2.98707 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87465263 | Eh |
| Final Single Point Energy | -1094.89985617 | |
| CPCM Dielectric | -0.03297387 | Eh |
| Nuclear Repulsion | 2176.30051348 | Eh |
| Dispersion correction | -0.025203539 | Eh |
Report data
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