GENERAL INFO
| Title: | fluthiacet-methyl_CONF21_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363578 |
| 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 | 1.723957 |
| S2 | C16 | 1.781695 |
| S2 | C15 | 1.765113 |
| S3 | C20 | 1.768559 |
| S3 | C23 | 1.824502 |
| F4 | C19 | 1.333690 |
| O5 | C16 | 1.210000 |
| O6 | C25 | 1.430368 |
| O6 | C24 | 1.322355 |
| O7 | C24 | 1.208226 |
| N8 | N9 | 1.393979 |
| N8 | C15 | 1.363924 |
| N8 | C13 | 1.466842 |
| N9 | C16 | 1.341675 |
| N9 | C14 | 1.458602 |
| N10 | C17 | 1.384033 |
| N10 | C15 | 1.271729 |
| C11 | C12 | 1.519737 |
| C11 | H27 | 1.090195 |
| C11 | H26 | 1.092680 |
| C11 | C13 | 1.514992 |
| C12 | C14 | 1.516310 |
| C12 | H28 | 1.092682 |
| C12 | H29 | 1.089923 |
| C13 | H31 | 1.094248 |
| C13 | H30 | 1.085363 |
| C14 | H33 | 1.093054 |
| C14 | H32 | 1.086531 |
| C17 | C18 | 1.391081 |
| C17 | C19 | 1.394842 |
| C18 | C20 | 1.392553 |
| C18 | H34 | 1.083305 |
| C19 | C21 | 1.375022 |
| C20 | C22 | 1.391320 |
| C21 | H35 | 1.082027 |
| C21 | C22 | 1.388205 |
| C23 | H36 | 1.088507 |
| C23 | H37 | 1.090284 |
| C23 | C24 | 1.500591 |
| C25 | H39 | 1.089770 |
| C25 | H38 | 1.089549 |
| C25 | H40 | 1.085863 |
Solvation input
| CPCM Dielectric | -0.04215206Eh |
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 | -2327.13684195 | Eh |
| Nuclear Repulsion | 2746.22456175 | Eh |
| Electronic Energy | -5073.36140370 | Eh |
| One Electron Energy | -8663.12552007 | Eh |
| Two Electron Energy | 3589.76411637 | Eh |
| Potential Energy | -4647.98633642 | Eh |
| Kinetic Energy | 2320.84949447 | Eh |
| Virial Ratio | 2.00270907 | |
| Dispersion correction | -0.021600008 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.86308 | -25.08971 | 1.77336 |
| y | 1.99553 | -2.91175 | -0.91622 |
| z | -1.64902 | 0.82606 | -0.82296 |
| μ [Debye] | 5.48790 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13684195 | Eh |
| Final Single Point Energy | -2327.15844196 | |
| CPCM Dielectric | -0.04215206 | Eh |
| Nuclear Repulsion | 2746.22456175 | Eh |
| Dispersion correction | -0.021600008 | Eh |
Report data
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