GENERAL INFO
| Title: | Tetramethrin_RR_CONF240_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408100 |
| 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 | 1.334211 |
| O1 | C14 | 1.423848 |
| O2 | C12 | 1.207961 |
| O3 | C23 | 1.203666 |
| O4 | C24 | 1.203790 |
| N5 | C24 | 1.390370 |
| N5 | C14 | 1.421352 |
| N5 | C23 | 1.389835 |
| C6 | C7 | 1.500262 |
| C6 | C10 | 1.508533 |
| C6 | C8 | 1.521566 |
| C6 | C9 | 1.509562 |
| C7 | C8 | 1.507964 |
| C7 | H25 | 1.086018 |
| C7 | C11 | 1.485862 |
| C8 | C12 | 1.475160 |
| C8 | H26 | 1.085275 |
| C9 | H29 | 1.092144 |
| C9 | H27 | 1.088107 |
| C9 | H28 | 1.092163 |
| C10 | H30 | 1.091904 |
| C10 | H32 | 1.089709 |
| C10 | H31 | 1.092449 |
| C11 | H33 | 1.086551 |
| C11 | C13 | 1.335307 |
| C13 | C16 | 1.497650 |
| C13 | C15 | 1.498024 |
| C14 | H34 | 1.088048 |
| C14 | H35 | 1.088768 |
| C15 | H38 | 1.093516 |
| C15 | H36 | 1.090102 |
| C15 | H37 | 1.093370 |
| C16 | H39 | 1.089164 |
| C16 | H40 | 1.093676 |
| C16 | H41 | 1.093237 |
| C17 | C23 | 1.484652 |
| C17 | C19 | 1.482782 |
| C17 | C18 | 1.333865 |
| C18 | C20 | 1.483318 |
| C18 | C24 | 1.483390 |
| C19 | C21 | 1.530205 |
| C19 | H42 | 1.092697 |
| C19 | H43 | 1.094985 |
| C20 | H44 | 1.092606 |
| C20 | H45 | 1.094834 |
| C20 | C22 | 1.529638 |
| C21 | C22 | 1.528362 |
| C21 | H47 | 1.090926 |
| C21 | H46 | 1.093704 |
| C22 | H49 | 1.090835 |
| C22 | H48 | 1.093828 |
Solvation input
| CPCM Dielectric | -0.03160462Eh |
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 | -1094.87698662 | Eh |
| Nuclear Repulsion | 2094.98402744 | Eh |
| Electronic Energy | -3189.86101406 | Eh |
| One Electron Energy | -5651.79551305 | Eh |
| Two Electron Energy | 2461.93449898 | Eh |
| Potential Energy | -2184.92248401 | Eh |
| Kinetic Energy | 1090.04549739 | Eh |
| Virial Ratio | 2.00443237 | |
| Dispersion correction | -0.023294661 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.45746 | 17.52922 | 1.07176 |
| y | -18.11997 | 16.40109 | -1.71888 |
| z | -13.37101 | 11.78937 | -1.58163 |
| μ [Debye] | 6.53236 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87698662 | Eh |
| Final Single Point Energy | -1094.90028128 | |
| CPCM Dielectric | -0.03160462 | Eh |
| Nuclear Repulsion | 2094.98402744 | Eh |
| Dispersion correction | -0.023294661 | Eh |
Report data
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