GENERAL INFO
| Title: | fluthiacet-methyl_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363664 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H15ClFN3O3S2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.728115 |
| S2 | C16 | 1.778953 |
| S2 | C15 | 1.769072 |
| S3 | C23 | 1.795876 |
| S3 | C20 | 1.762484 |
| F4 | C19 | 1.337643 |
| O5 | C16 | 1.206797 |
| O6 | C24 | 1.323034 |
| O6 | C25 | 1.428904 |
| O7 | C24 | 1.201164 |
| N8 | C15 | 1.359161 |
| N8 | C13 | 1.461239 |
| N8 | N9 | 1.391803 |
| N9 | C14 | 1.460509 |
| N9 | C16 | 1.347306 |
| N10 | C15 | 1.268550 |
| N10 | C17 | 1.383203 |
| C11 | C12 | 1.520103 |
| C11 | C13 | 1.516249 |
| C11 | H27 | 1.090458 |
| C11 | H26 | 1.093302 |
| C12 | C14 | 1.516724 |
| C12 | H28 | 1.092915 |
| C12 | H29 | 1.090626 |
| C13 | H31 | 1.094756 |
| C13 | H30 | 1.086651 |
| C14 | H32 | 1.087170 |
| C14 | H33 | 1.093935 |
| C17 | C18 | 1.395084 |
| C17 | C19 | 1.392802 |
| C18 | H34 | 1.081514 |
| C18 | C20 | 1.391081 |
| C19 | C21 | 1.375567 |
| C20 | C22 | 1.393202 |
| C21 | C22 | 1.385599 |
| C21 | H35 | 1.082154 |
| C23 | C24 | 1.513589 |
| C23 | H37 | 1.090876 |
| C23 | H36 | 1.095448 |
| C25 | H40 | 1.089416 |
| C25 | H39 | 1.090480 |
| C25 | H38 | 1.086024 |
Solvation input
| CPCM Dielectric | -0.03723950Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2327.14321345 | Eh |
| Nuclear Repulsion | 2793.37673230 | Eh |
| Electronic Energy | -5120.51994575 | Eh |
| One Electron Energy | -8756.80364905 | Eh |
| Two Electron Energy | 3636.28370330 | Eh |
| Potential Energy | -4647.99250484 | Eh |
| Kinetic Energy | 2320.84929139 | Eh |
| Virial Ratio | 2.00271190 | |
| Dispersion correction | -0.022067264 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.42253 | -34.98672 | 3.43581 |
| y | 9.95998 | -10.09892 | -0.13895 |
| z | 9.59527 | -7.62529 | 1.96998 |
| μ [Debye] | 10.07300 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14321345 | Eh |
| Final Single Point Energy | -2327.16528072 | |
| CPCM Dielectric | -0.0372395 | Eh |
| Nuclear Repulsion | 2793.3767323 | Eh |
| Dispersion correction | -0.022067264 | Eh |
Report data
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