GENERAL INFO
| Title: | fluthiacet-methyl_CONF121_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363592 |
| 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 | 1.722947 |
| S2 | C16 | 1.777731 |
| S2 | C15 | 1.767114 |
| S3 | C23 | 1.820459 |
| S3 | C20 | 1.766675 |
| F4 | C19 | 1.334190 |
| O5 | C16 | 1.209759 |
| O6 | C25 | 1.429298 |
| O6 | C24 | 1.320952 |
| O7 | C24 | 1.207301 |
| N8 | C13 | 1.463666 |
| N8 | C15 | 1.359573 |
| N8 | N9 | 1.392490 |
| N9 | C16 | 1.344033 |
| N9 | C14 | 1.461652 |
| N10 | C15 | 1.272376 |
| N10 | C17 | 1.383543 |
| C11 | C13 | 1.515339 |
| C11 | H27 | 1.092612 |
| C11 | H26 | 1.090057 |
| C11 | C12 | 1.519244 |
| C12 | H28 | 1.090154 |
| C12 | H29 | 1.092601 |
| C12 | C14 | 1.515605 |
| C13 | H31 | 1.085578 |
| C13 | H30 | 1.093903 |
| C14 | H33 | 1.086598 |
| C14 | H32 | 1.092884 |
| C17 | C19 | 1.393885 |
| C17 | C18 | 1.394045 |
| C18 | H34 | 1.082564 |
| C18 | C20 | 1.391938 |
| C19 | C21 | 1.376966 |
| C20 | C22 | 1.392561 |
| C21 | H35 | 1.081874 |
| C21 | C22 | 1.385779 |
| C23 | H37 | 1.091984 |
| C23 | H36 | 1.087708 |
| C23 | C24 | 1.503517 |
| C25 | H40 | 1.085896 |
| C25 | H39 | 1.089821 |
| C25 | H38 | 1.089890 |
Solvation input
| CPCM Dielectric | -0.04250783Eh |
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 | -2327.13558342 | Eh |
| Nuclear Repulsion | 2754.99003547 | Eh |
| Electronic Energy | -5082.12561889 | Eh |
| One Electron Energy | -8679.68365827 | Eh |
| Two Electron Energy | 3597.55803938 | Eh |
| Potential Energy | -4647.99207747 | Eh |
| Kinetic Energy | 2320.85649405 | Eh |
| Virial Ratio | 2.00270551 | |
| Dispersion correction | -0.021776421 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.56131 | -29.87946 | 2.68185 |
| y | 9.50805 | -8.98626 | 0.52179 |
| z | -18.04837 | 16.05979 | -1.98858 |
| μ [Debye] | 8.58926 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13558342 | Eh |
| Final Single Point Energy | -2327.15735984 | |
| CPCM Dielectric | -0.04250783 | Eh |
| Nuclear Repulsion | 2754.99003547 | Eh |
| Dispersion correction | -0.021776421 | Eh |
Report data
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