GENERAL INFO
| Title: | Tetramethrin_RR_CONF172_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403980 |
| 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 | C14 | 1.422651 |
| O1 | C12 | 1.340159 |
| O2 | C12 | 1.206062 |
| O3 | C23 | 1.203731 |
| O4 | C24 | 1.204117 |
| N5 | C14 | 1.423980 |
| N5 | C23 | 1.389916 |
| N5 | C24 | 1.389298 |
| C6 | C7 | 1.498794 |
| C6 | C10 | 1.509513 |
| C6 | C8 | 1.521217 |
| C6 | C9 | 1.508965 |
| C7 | C8 | 1.514884 |
| C7 | H25 | 1.084684 |
| C7 | C11 | 1.477174 |
| C8 | H26 | 1.084602 |
| C8 | C12 | 1.473514 |
| C9 | H27 | 1.087844 |
| C9 | H28 | 1.091997 |
| C9 | H29 | 1.092074 |
| C10 | H30 | 1.091723 |
| C10 | H31 | 1.092114 |
| C10 | H32 | 1.089372 |
| C11 | H33 | 1.086297 |
| C11 | C13 | 1.337345 |
| C13 | C16 | 1.498015 |
| C13 | C15 | 1.499471 |
| C14 | H34 | 1.088366 |
| C14 | H35 | 1.087974 |
| C15 | H37 | 1.093456 |
| C15 | H38 | 1.090175 |
| C15 | H36 | 1.093525 |
| C16 | H41 | 1.092666 |
| C16 | H40 | 1.087979 |
| C16 | H39 | 1.092785 |
| C17 | C19 | 1.483068 |
| C17 | C23 | 1.484817 |
| C17 | C18 | 1.333849 |
| C18 | C20 | 1.482570 |
| C18 | C24 | 1.483239 |
| C19 | H43 | 1.094940 |
| C19 | H42 | 1.092750 |
| C19 | C21 | 1.529804 |
| C20 | H45 | 1.094835 |
| C20 | H44 | 1.092727 |
| C20 | C22 | 1.530192 |
| C21 | H46 | 1.093714 |
| C21 | H47 | 1.090713 |
| C21 | C22 | 1.527736 |
| C22 | H49 | 1.091044 |
| C22 | H48 | 1.093845 |
Solvation input
| CPCM Dielectric | -0.03196086Eh |
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 | -1094.88037897 | Eh |
| Nuclear Repulsion | 2051.92663264 | Eh |
| Electronic Energy | -3146.80701161 | Eh |
| One Electron Energy | -5566.19276648 | Eh |
| Two Electron Energy | 2419.38575486 | Eh |
| Potential Energy | -2184.92384259 | Eh |
| Kinetic Energy | 1090.04346362 | Eh |
| Virial Ratio | 2.00443736 | |
| Dispersion correction | -0.021870119 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.98544 | 21.99009 | 1.00466 |
| y | -15.03577 | 14.07463 | -0.96114 |
| z | 7.23232 | -5.99837 | 1.23396 |
| μ [Debye] | 4.72513 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.88037897 | Eh |
| Final Single Point Energy | -1094.90224909 | |
| CPCM Dielectric | -0.03196086 | Eh |
| Nuclear Repulsion | 2051.92663264 | Eh |
| Dispersion correction | -0.021870119 | Eh |
Report data
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