GENERAL INFO
| Title: | Tetramethrin_RS_CONF246_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414678 |
| 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 | 1.337101 |
| O1 | C14 | 1.427054 |
| O2 | C12 | 1.208631 |
| O3 | C23 | 1.203370 |
| O4 | C24 | 1.203348 |
| N5 | C23 | 1.390695 |
| N5 | C14 | 1.419410 |
| N5 | C24 | 1.390639 |
| C6 | C8 | 1.518271 |
| C6 | C9 | 1.510401 |
| C6 | C10 | 1.508320 |
| C6 | C7 | 1.496708 |
| C7 | H25 | 1.084204 |
| C7 | C8 | 1.530668 |
| C7 | C11 | 1.475137 |
| C8 | C12 | 1.472582 |
| C8 | H26 | 1.083794 |
| C9 | H28 | 1.092086 |
| C9 | H29 | 1.092137 |
| C9 | H27 | 1.090881 |
| C10 | H30 | 1.091794 |
| C10 | H31 | 1.091891 |
| C10 | H32 | 1.085932 |
| C11 | H33 | 1.082732 |
| C11 | C13 | 1.338324 |
| C13 | C15 | 1.500200 |
| C13 | C16 | 1.499236 |
| C14 | H34 | 1.089892 |
| C14 | H35 | 1.089865 |
| C15 | H37 | 1.093672 |
| C15 | H36 | 1.093592 |
| C15 | H38 | 1.090063 |
| C16 | H39 | 1.092755 |
| C16 | H40 | 1.088070 |
| C16 | H41 | 1.093496 |
| C17 | C23 | 1.483612 |
| C17 | C19 | 1.483170 |
| C17 | C18 | 1.333971 |
| C18 | C24 | 1.483687 |
| C18 | C20 | 1.483214 |
| C19 | C21 | 1.530010 |
| C19 | H42 | 1.092678 |
| C19 | H43 | 1.094882 |
| C20 | H45 | 1.094864 |
| C20 | H44 | 1.092694 |
| C20 | C22 | 1.529845 |
| C21 | H46 | 1.093806 |
| C21 | C22 | 1.528249 |
| C21 | H47 | 1.090912 |
| C22 | H49 | 1.090896 |
| C22 | H48 | 1.093895 |
Solvation input
| CPCM Dielectric | -0.03004908Eh |
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 | -1094.87858822 | Eh |
| Nuclear Repulsion | 2037.27606793 | Eh |
| Electronic Energy | -3132.15465615 | Eh |
| One Electron Energy | -5536.81873371 | Eh |
| Two Electron Energy | 2404.66407756 | Eh |
| Potential Energy | -2184.91372026 | Eh |
| Kinetic Energy | 1090.03513204 | Eh |
| Virial Ratio | 2.00444339 | |
| Dispersion correction | -0.021656204 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.91182 | -19.47780 | -1.56598 |
| y | 14.34391 | -13.36939 | 0.97452 |
| z | -2.78504 | 1.66464 | -1.12040 |
| μ [Debye] | 5.48537 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87858822 | Eh |
| Final Single Point Energy | -1094.90024442 | |
| CPCM Dielectric | -0.03004908 | Eh |
| Nuclear Repulsion | 2037.27606793 | Eh |
| Dispersion correction | -0.021656204 | Eh |
Report data
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