GENERAL INFO
| Title: | Tetramethrin_RR_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406842 |
| 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 | 1.339107 |
| O1 | C14 | 1.420818 |
| O2 | C12 | 1.206472 |
| O3 | C23 | 1.202779 |
| O4 | C24 | 1.204560 |
| N5 | C24 | 1.389609 |
| N5 | C14 | 1.429425 |
| N5 | C23 | 1.392604 |
| C6 | C7 | 1.494903 |
| C6 | C8 | 1.523146 |
| C6 | C9 | 1.509379 |
| C6 | C10 | 1.508629 |
| C7 | C8 | 1.506955 |
| C7 | C11 | 1.486891 |
| C7 | H25 | 1.087877 |
| C8 | C12 | 1.473265 |
| C8 | H26 | 1.085091 |
| C9 | H29 | 1.092631 |
| C9 | H28 | 1.091997 |
| C9 | H27 | 1.089259 |
| C10 | H30 | 1.090117 |
| C10 | H31 | 1.091844 |
| C10 | H32 | 1.092289 |
| C11 | C13 | 1.335408 |
| C11 | H33 | 1.086698 |
| C13 | C15 | 1.498111 |
| C13 | C16 | 1.497770 |
| C14 | H35 | 1.087270 |
| C14 | H34 | 1.089834 |
| C15 | H38 | 1.093233 |
| C15 | H37 | 1.090183 |
| C15 | H36 | 1.093479 |
| C16 | H41 | 1.093031 |
| C16 | H39 | 1.088788 |
| C16 | H40 | 1.093907 |
| C17 | C23 | 1.484786 |
| C17 | C19 | 1.482962 |
| C17 | C18 | 1.333281 |
| C18 | C24 | 1.483074 |
| C18 | C20 | 1.482791 |
| C19 | C21 | 1.530023 |
| C19 | H43 | 1.092634 |
| C19 | H42 | 1.094904 |
| C20 | C22 | 1.529876 |
| C20 | H45 | 1.092666 |
| C20 | H44 | 1.095132 |
| C21 | C22 | 1.528217 |
| C21 | H46 | 1.090955 |
| C21 | H47 | 1.093884 |
| C22 | H49 | 1.093862 |
| C22 | H48 | 1.090985 |
Solvation input
| CPCM Dielectric | -0.03150654Eh |
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 | -1094.87730606 | Eh |
| Nuclear Repulsion | 2153.03363463 | Eh |
| Electronic Energy | -3247.91094069 | Eh |
| One Electron Energy | -5768.55311165 | Eh |
| Two Electron Energy | 2520.64217096 | Eh |
| Potential Energy | -2184.91947432 | Eh |
| Kinetic Energy | 1090.04216825 | Eh |
| Virial Ratio | 2.00443573 | |
| Dispersion correction | -0.025573738 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.81381 | 18.03858 | 0.22477 |
| y | -9.56469 | 9.88650 | 0.32180 |
| z | -13.06065 | 11.80979 | -1.25086 |
| μ [Debye] | 3.33231 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87730606 | Eh |
| Final Single Point Energy | -1094.9028798 | |
| CPCM Dielectric | -0.03150654 | Eh |
| Nuclear Repulsion | 2153.03363463 | Eh |
| Dispersion correction | -0.025573738 | Eh |
Report data
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