GENERAL INFO
| Title: | Tetramethrin_RS_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406604 |
| 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 | 1.420342 |
| O1 | C12 | 1.335723 |
| O2 | C12 | 1.208181 |
| O3 | C23 | 1.203971 |
| O4 | C24 | 1.204021 |
| N5 | C23 | 1.390830 |
| N5 | C24 | 1.390869 |
| N5 | C14 | 1.425481 |
| C6 | C10 | 1.509730 |
| C6 | C8 | 1.519079 |
| C6 | C7 | 1.489786 |
| C6 | C9 | 1.511911 |
| C7 | C11 | 1.482737 |
| C7 | H25 | 1.086652 |
| C7 | C8 | 1.534168 |
| C8 | H26 | 1.083765 |
| C8 | C12 | 1.470656 |
| C9 | H27 | 1.091999 |
| C9 | H29 | 1.090867 |
| C9 | H28 | 1.091984 |
| C10 | H30 | 1.085956 |
| C10 | H32 | 1.092047 |
| C10 | H31 | 1.091671 |
| C11 | C13 | 1.336153 |
| C11 | H33 | 1.085697 |
| C13 | C16 | 1.497736 |
| C13 | C15 | 1.498454 |
| C14 | H34 | 1.087648 |
| C14 | H35 | 1.087585 |
| C15 | H38 | 1.090228 |
| C15 | H36 | 1.094026 |
| C15 | H37 | 1.092275 |
| C16 | H40 | 1.088951 |
| C16 | H39 | 1.092746 |
| C16 | H41 | 1.094229 |
| C17 | C19 | 1.482706 |
| C17 | C18 | 1.333375 |
| C17 | C23 | 1.483445 |
| C18 | C24 | 1.483920 |
| C18 | C20 | 1.483047 |
| C19 | H42 | 1.095382 |
| C19 | C21 | 1.529181 |
| C19 | H43 | 1.092578 |
| C20 | H45 | 1.092982 |
| C20 | H44 | 1.094800 |
| C20 | C22 | 1.530146 |
| C21 | C22 | 1.527986 |
| C21 | H46 | 1.090966 |
| C21 | H47 | 1.093817 |
| C22 | H49 | 1.094200 |
| C22 | H48 | 1.090990 |
Solvation input
| CPCM Dielectric | -0.03432617Eh |
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 | -1094.87292264 | Eh |
| Nuclear Repulsion | 2235.29485829 | Eh |
| Electronic Energy | -3330.16778093 | Eh |
| One Electron Energy | -5932.59032025 | Eh |
| Two Electron Energy | 2602.42253932 | Eh |
| Potential Energy | -2184.91846201 | Eh |
| Kinetic Energy | 1090.04553938 | Eh |
| Virial Ratio | 2.00442861 | |
| Dispersion correction | -0.029203410 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.35029 | -4.65076 | -1.30047 |
| y | 18.28154 | -16.81920 | 1.46233 |
| z | 8.48269 | -7.22659 | 1.25610 |
| μ [Debye] | 5.91066 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87292264 | Eh |
| Final Single Point Energy | -1094.90212605 | |
| CPCM Dielectric | -0.03432617 | Eh |
| Nuclear Repulsion | 2235.29485829 | Eh |
| Dispersion correction | -0.029203410 | Eh |
Report data
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