GENERAL INFO
| Title: | Tetramethrin_RS_CONF267_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464513 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.338911 |
| O1 | C14 | 1.425942 |
| O2 | C12 | 1.208143 |
| O3 | C23 | 1.203547 |
| O4 | C24 | 1.203567 |
| N5 | C14 | 1.420031 |
| N5 | C23 | 1.390609 |
| N5 | C24 | 1.390674 |
| C6 | C9 | 1.510851 |
| C6 | C8 | 1.519636 |
| C6 | C10 | 1.508382 |
| C6 | C7 | 1.488227 |
| C7 | H25 | 1.087152 |
| C7 | C11 | 1.484355 |
| C7 | C8 | 1.531198 |
| C8 | H26 | 1.083746 |
| C8 | C12 | 1.470249 |
| C9 | H29 | 1.092087 |
| C9 | H27 | 1.091868 |
| C9 | H28 | 1.090917 |
| C10 | H31 | 1.092097 |
| C10 | H32 | 1.086510 |
| C10 | H30 | 1.091724 |
| C11 | C13 | 1.335029 |
| C11 | H33 | 1.086177 |
| C13 | C16 | 1.497286 |
| C13 | C15 | 1.497770 |
| C14 | H34 | 1.090187 |
| C14 | H35 | 1.089868 |
| C15 | H36 | 1.090071 |
| C15 | H37 | 1.093397 |
| C15 | H38 | 1.093348 |
| C16 | H39 | 1.092839 |
| C16 | H40 | 1.093686 |
| C16 | H41 | 1.088876 |
| C17 | C23 | 1.483290 |
| C17 | C19 | 1.483244 |
| C17 | C18 | 1.333791 |
| C18 | C24 | 1.484288 |
| C18 | C20 | 1.483222 |
| C19 | H42 | 1.092729 |
| C19 | H43 | 1.094900 |
| C19 | C21 | 1.529789 |
| C20 | H45 | 1.094920 |
| C20 | C22 | 1.529960 |
| C20 | H44 | 1.092705 |
| C21 | H47 | 1.090938 |
| C21 | H46 | 1.093925 |
| C21 | C22 | 1.528050 |
| C22 | H49 | 1.090922 |
| C22 | H48 | 1.093956 |
Solvation input
| CPCM Dielectric | -0.03113700Eh |
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 | -1094.87790454 | Eh |
| Nuclear Repulsion | 2072.25357750 | Eh |
| Electronic Energy | -3167.13148205 | Eh |
| One Electron Energy | -5606.96844632 | Eh |
| Two Electron Energy | 2439.83696427 | Eh |
| Potential Energy | -2184.91436271 | Eh |
| Kinetic Energy | 1090.03645817 | Eh |
| Virial Ratio | 2.00444155 | |
| Dispersion correction | -0.022859981 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.37949 | -15.02184 | -1.64235 |
| y | 9.86077 | -9.17802 | 0.68275 |
| z | -2.42815 | 1.21375 | -1.21440 |
| μ [Debye] | 5.47417 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87790454 | Eh |
| Final Single Point Energy | -1094.90076453 | |
| CPCM Dielectric | -0.031137 | Eh |
| Nuclear Repulsion | 2072.2535775 | Eh |
| Dispersion correction | -0.022859981 | Eh |
Report data
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