GENERAL INFO
| Title: | fluthiacet-methyl_CONF133_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363588 |
| 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 | 1.724149 |
| S2 | C16 | 1.777203 |
| S2 | C15 | 1.766685 |
| S3 | C23 | 1.824663 |
| S3 | C20 | 1.767583 |
| F4 | C19 | 1.333924 |
| O5 | C16 | 1.209848 |
| O6 | C25 | 1.428970 |
| O6 | C24 | 1.321814 |
| O7 | C24 | 1.207600 |
| N8 | C13 | 1.463215 |
| N8 | N9 | 1.393298 |
| N8 | C15 | 1.359221 |
| N9 | C16 | 1.344398 |
| N9 | C14 | 1.462019 |
| N10 | C15 | 1.271963 |
| N10 | C17 | 1.381559 |
| C11 | C12 | 1.518653 |
| C11 | H27 | 1.092738 |
| C11 | H26 | 1.090030 |
| C11 | C13 | 1.514981 |
| C12 | C14 | 1.515166 |
| C12 | H29 | 1.092543 |
| C12 | H28 | 1.090028 |
| C13 | H31 | 1.085726 |
| C13 | H30 | 1.093905 |
| C14 | H33 | 1.086519 |
| C14 | H32 | 1.093002 |
| C17 | C19 | 1.395342 |
| C17 | C18 | 1.391708 |
| C18 | H34 | 1.082900 |
| C18 | C20 | 1.392000 |
| C19 | C21 | 1.374947 |
| C20 | C22 | 1.391335 |
| C21 | H35 | 1.081927 |
| C21 | C22 | 1.387557 |
| C23 | H37 | 1.088754 |
| C23 | H36 | 1.089693 |
| C23 | C24 | 1.502185 |
| C25 | H38 | 1.089450 |
| C25 | H39 | 1.089728 |
| C25 | H40 | 1.085753 |
Solvation input
| CPCM Dielectric | -0.04404751Eh |
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 | -2327.13431903 | Eh |
| Nuclear Repulsion | 2739.93617196 | Eh |
| Electronic Energy | -5067.07049099 | Eh |
| One Electron Energy | -8649.38446352 | Eh |
| Two Electron Energy | 3582.31397253 | Eh |
| Potential Energy | -4648.00561790 | Eh |
| Kinetic Energy | 2320.87129887 | Eh |
| Virial Ratio | 2.00269856 | |
| Dispersion correction | -0.021934790 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.56053 | -25.31163 | 3.24890 |
| y | 0.49882 | -1.69034 | -1.19152 |
| z | -19.09707 | 16.39232 | -2.70476 |
| μ [Debye] | 11.16390 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13431903 | Eh |
| Final Single Point Energy | -2327.15625382 | |
| CPCM Dielectric | -0.04404751 | Eh |
| Nuclear Repulsion | 2739.93617196 | Eh |
| Dispersion correction | -0.021934790 | Eh |
Report data
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