GENERAL INFO
| Title: | fluthiacet-methyl_CONF109_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363601 |
| 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 | 1.722989 |
| S2 | C16 | 1.777830 |
| S2 | C15 | 1.766273 |
| S3 | C23 | 1.822219 |
| S3 | C20 | 1.766075 |
| F4 | C19 | 1.334342 |
| O5 | C16 | 1.209489 |
| O6 | C24 | 1.322853 |
| O6 | C25 | 1.430035 |
| O7 | C24 | 1.208067 |
| N8 | N9 | 1.394554 |
| N8 | C15 | 1.359762 |
| N8 | C13 | 1.463913 |
| N9 | C14 | 1.461997 |
| N9 | C16 | 1.345224 |
| N10 | C17 | 1.383962 |
| N10 | C15 | 1.273032 |
| C11 | H26 | 1.090100 |
| C11 | C13 | 1.515820 |
| C11 | C12 | 1.519700 |
| C11 | H27 | 1.092655 |
| C12 | H29 | 1.092500 |
| C12 | C14 | 1.515271 |
| C12 | H28 | 1.090106 |
| C13 | H30 | 1.093893 |
| C13 | H31 | 1.085657 |
| C14 | H32 | 1.093101 |
| C14 | H33 | 1.086539 |
| C17 | C18 | 1.393797 |
| C17 | C19 | 1.394262 |
| C18 | H34 | 1.083185 |
| C18 | C20 | 1.391285 |
| C19 | C21 | 1.376803 |
| C20 | C22 | 1.392937 |
| C21 | C22 | 1.386437 |
| C21 | H35 | 1.081899 |
| C23 | C24 | 1.501606 |
| C23 | H36 | 1.090914 |
| C23 | H37 | 1.088046 |
| C25 | H39 | 1.085560 |
| C25 | H38 | 1.089198 |
| C25 | H40 | 1.089504 |
Solvation input
| CPCM Dielectric | -0.04212971Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2327.13709133 | Eh |
| Nuclear Repulsion | 2728.24255108 | Eh |
| Electronic Energy | -5055.37964241 | Eh |
| One Electron Energy | -8626.62235905 | Eh |
| Two Electron Energy | 3571.24271664 | Eh |
| Potential Energy | -4647.98134637 | Eh |
| Kinetic Energy | 2320.84425504 | Eh |
| Virial Ratio | 2.00271144 | |
| Dispersion correction | -0.020764374 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.78308 | -28.72483 | 2.05825 |
| y | 11.07240 | -10.52139 | 0.55101 |
| z | 19.23053 | -17.23046 | 2.00008 |
| μ [Debye] | 7.42809 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13709133 | Eh |
| Final Single Point Energy | -2327.1578557 | |
| CPCM Dielectric | -0.04212971 | Eh |
| Nuclear Repulsion | 2728.24255108 | Eh |
| Dispersion correction | -0.020764374 | Eh |
Report data
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