GENERAL INFO
| Title: | Tetramethrin_RS_CONF145_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403737 |
| 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 | 1.420166 |
| O1 | C12 | 1.345352 |
| O2 | C12 | 1.205751 |
| O3 | C23 | 1.204861 |
| O4 | C24 | 1.204379 |
| N5 | C14 | 1.426781 |
| N5 | C24 | 1.390152 |
| N5 | C23 | 1.389177 |
| C6 | C7 | 1.496374 |
| C6 | C10 | 1.508484 |
| C6 | C9 | 1.510314 |
| C6 | C8 | 1.520014 |
| C7 | H25 | 1.084203 |
| C7 | C8 | 1.529662 |
| C7 | C11 | 1.474847 |
| C8 | H26 | 1.083606 |
| C8 | C12 | 1.471526 |
| C9 | H29 | 1.092092 |
| C9 | H28 | 1.092175 |
| C9 | H27 | 1.090920 |
| C10 | H30 | 1.085988 |
| C10 | H32 | 1.092039 |
| C10 | H31 | 1.091921 |
| C11 | C13 | 1.338573 |
| C11 | H33 | 1.083294 |
| C13 | C16 | 1.498791 |
| C13 | C15 | 1.500226 |
| C14 | H34 | 1.088069 |
| C14 | H35 | 1.087989 |
| C15 | H38 | 1.090398 |
| C15 | H37 | 1.093565 |
| C15 | H36 | 1.094018 |
| C16 | H40 | 1.088141 |
| C16 | H41 | 1.093511 |
| C16 | H39 | 1.093962 |
| C17 | C19 | 1.482935 |
| C17 | C23 | 1.483567 |
| C17 | C18 | 1.334001 |
| C18 | C20 | 1.483263 |
| C18 | C24 | 1.485409 |
| C19 | H42 | 1.095283 |
| C19 | C21 | 1.530174 |
| C19 | H43 | 1.092841 |
| C20 | C22 | 1.530245 |
| C20 | H45 | 1.092775 |
| C20 | H44 | 1.095129 |
| C21 | C22 | 1.528399 |
| C21 | H46 | 1.091028 |
| C21 | H47 | 1.094145 |
| C22 | H49 | 1.093942 |
| C22 | H48 | 1.090999 |
Solvation input
| CPCM Dielectric | -0.03108552Eh |
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 | -1094.87665350 | Eh |
| Nuclear Repulsion | 2068.12380696 | Eh |
| Electronic Energy | -3163.00046045 | Eh |
| One Electron Energy | -5598.84368979 | Eh |
| Two Electron Energy | 2435.84322934 | Eh |
| Potential Energy | -2184.89516298 | Eh |
| Kinetic Energy | 1090.01850948 | Eh |
| Virial Ratio | 2.00445694 | |
| Dispersion correction | -0.022414355 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.34653 | -18.63615 | -1.28961 |
| y | 16.05143 | -15.39694 | 0.65449 |
| z | 5.29976 | -3.94551 | 1.35425 |
| μ [Debye] | 5.03600 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.8766535 | Eh |
| Final Single Point Energy | -1094.89906785 | |
| CPCM Dielectric | -0.03108552 | Eh |
| Nuclear Repulsion | 2068.12380696 | Eh |
| Dispersion correction | -0.022414355 | Eh |
Report data
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