GENERAL INFO
| Title: | Tetramethrin_RS_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407824 |
| 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 | 1.347694 |
| O1 | C14 | 1.419056 |
| O2 | C12 | 1.204444 |
| O3 | C23 | 1.204008 |
| O4 | C24 | 1.203621 |
| N5 | C14 | 1.428683 |
| N5 | C24 | 1.392590 |
| N5 | C23 | 1.391801 |
| C6 | C10 | 1.508791 |
| C6 | C8 | 1.514252 |
| C6 | C9 | 1.511890 |
| C6 | C7 | 1.488547 |
| C7 | H25 | 1.087364 |
| C7 | C11 | 1.481424 |
| C7 | C8 | 1.540162 |
| C8 | C12 | 1.468510 |
| C8 | H26 | 1.083694 |
| C9 | H29 | 1.090984 |
| C9 | H28 | 1.091868 |
| C9 | H27 | 1.091923 |
| C10 | H32 | 1.091921 |
| C10 | H31 | 1.091583 |
| C10 | H30 | 1.085675 |
| C11 | H33 | 1.085474 |
| C11 | C13 | 1.335774 |
| C13 | C16 | 1.502858 |
| C13 | C15 | 1.496877 |
| C14 | H34 | 1.088098 |
| C14 | H35 | 1.087203 |
| C15 | H37 | 1.089917 |
| C15 | H38 | 1.093298 |
| C15 | H36 | 1.093402 |
| C16 | H40 | 1.093893 |
| C16 | H41 | 1.091980 |
| C16 | H39 | 1.090693 |
| C17 | C19 | 1.483142 |
| C17 | C23 | 1.482083 |
| C17 | C18 | 1.333307 |
| C18 | C24 | 1.484900 |
| C18 | C20 | 1.483068 |
| C19 | H42 | 1.095013 |
| C19 | C21 | 1.529766 |
| C19 | H43 | 1.092676 |
| C20 | H45 | 1.093105 |
| C20 | C22 | 1.529570 |
| C20 | H44 | 1.094980 |
| C21 | C22 | 1.527602 |
| C21 | H46 | 1.091002 |
| C21 | H47 | 1.093945 |
| C22 | H49 | 1.094216 |
| C22 | H48 | 1.090936 |
Solvation input
| CPCM Dielectric | -0.03510697Eh |
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 | -1094.87437832 | Eh |
| Nuclear Repulsion | 2216.16911030 | Eh |
| Electronic Energy | -3311.04348862 | Eh |
| One Electron Energy | -5894.82583513 | Eh |
| Two Electron Energy | 2583.78234651 | Eh |
| Potential Energy | -2184.91152694 | Eh |
| Kinetic Energy | 1090.03714862 | Eh |
| Virial Ratio | 2.00443767 | |
| Dispersion correction | -0.028447204 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.12207 | -7.31645 | -1.19438 |
| y | 19.50048 | -17.91408 | 1.58640 |
| z | 5.23817 | -5.99876 | -0.76059 |
| μ [Debye] | 5.40496 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87437832 | Eh |
| Final Single Point Energy | -1094.90282553 | |
| CPCM Dielectric | -0.03510697 | Eh |
| Nuclear Repulsion | 2216.1691103 | Eh |
| Dispersion correction | -0.028447204 | Eh |
Report data
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