GENERAL INFO
| Title: | fluthiacet-methyl_CONF113_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363597 |
| 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 | 1.723942 |
| S2 | C16 | 1.778738 |
| S2 | C15 | 1.761932 |
| S3 | C23 | 1.823454 |
| S3 | C20 | 1.767756 |
| F4 | C19 | 1.337345 |
| O5 | C16 | 1.209540 |
| O6 | C24 | 1.321781 |
| O6 | C25 | 1.429362 |
| O7 | C24 | 1.208284 |
| N8 | N9 | 1.393240 |
| N8 | C15 | 1.360931 |
| N8 | C13 | 1.464367 |
| N9 | C14 | 1.460721 |
| N9 | C16 | 1.344023 |
| N10 | C15 | 1.272906 |
| N10 | C17 | 1.384849 |
| C11 | C12 | 1.519650 |
| C11 | H27 | 1.090138 |
| C11 | C13 | 1.515574 |
| C11 | H26 | 1.092676 |
| C12 | H29 | 1.090083 |
| C12 | C14 | 1.515452 |
| C12 | H28 | 1.092564 |
| C13 | H30 | 1.085449 |
| C13 | H31 | 1.094074 |
| C14 | H32 | 1.086597 |
| C14 | H33 | 1.093140 |
| C17 | C18 | 1.391771 |
| C17 | C19 | 1.395145 |
| C18 | H34 | 1.082234 |
| C18 | C20 | 1.389779 |
| C19 | C21 | 1.377061 |
| C20 | C22 | 1.394229 |
| C21 | H35 | 1.081919 |
| C21 | C22 | 1.384970 |
| C23 | C24 | 1.501153 |
| C23 | H37 | 1.088211 |
| C23 | H36 | 1.090451 |
| C25 | H39 | 1.090119 |
| C25 | H38 | 1.086256 |
| C25 | H40 | 1.089821 |
Solvation input
| CPCM Dielectric | -0.04156148Eh |
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 | -2327.13629154 | Eh |
| Nuclear Repulsion | 2725.89896871 | Eh |
| Electronic Energy | -5053.03526026 | Eh |
| One Electron Energy | -8622.61745542 | Eh |
| Two Electron Energy | 3569.58219516 | Eh |
| Potential Energy | -4647.99894203 | Eh |
| Kinetic Energy | 2320.86265049 | Eh |
| Virial Ratio | 2.00270315 | |
| Dispersion correction | -0.021040913 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.58912 | -22.22948 | 1.35964 |
| y | 1.93968 | -2.78663 | -0.84695 |
| z | 12.87224 | -10.82727 | 2.04497 |
| μ [Debye] | 6.60273 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13629154 | Eh |
| Final Single Point Energy | -2327.15733246 | |
| CPCM Dielectric | -0.04156148 | Eh |
| Nuclear Repulsion | 2725.89896871 | Eh |
| Dispersion correction | -0.021040913 | Eh |
Report data
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