GENERAL INFO
| Title: | fluthiacet-methyl_CONF37_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363569 |
| 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 | 1.723904 |
| S2 | C16 | 1.780516 |
| S2 | C15 | 1.766829 |
| S3 | C20 | 1.768290 |
| S3 | C23 | 1.827451 |
| F4 | C19 | 1.333855 |
| O5 | C16 | 1.209995 |
| O6 | C25 | 1.429041 |
| O6 | C24 | 1.322906 |
| O7 | C24 | 1.207367 |
| N8 | C15 | 1.363523 |
| N8 | N9 | 1.394478 |
| N8 | C13 | 1.466751 |
| N9 | C16 | 1.341509 |
| N9 | C14 | 1.458831 |
| N10 | C17 | 1.384447 |
| N10 | C15 | 1.272159 |
| C11 | H27 | 1.092580 |
| C11 | H26 | 1.090024 |
| C11 | C13 | 1.515265 |
| C11 | C12 | 1.519183 |
| C12 | H29 | 1.092617 |
| C12 | H28 | 1.089976 |
| C12 | C14 | 1.515754 |
| C13 | H30 | 1.094085 |
| C13 | H31 | 1.085540 |
| C14 | H33 | 1.086529 |
| C14 | H32 | 1.093110 |
| C17 | C18 | 1.391802 |
| C17 | C19 | 1.394881 |
| C18 | H34 | 1.083328 |
| C18 | C20 | 1.391233 |
| C19 | C21 | 1.375487 |
| C20 | C22 | 1.391069 |
| C21 | C22 | 1.387194 |
| C21 | H35 | 1.081948 |
| C23 | H37 | 1.088781 |
| C23 | H36 | 1.089869 |
| C23 | C24 | 1.503299 |
| C25 | H40 | 1.090019 |
| C25 | H39 | 1.089457 |
| C25 | H38 | 1.085777 |
Solvation input
| CPCM Dielectric | -0.04307480Eh |
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 | -2327.13542414 | Eh |
| Nuclear Repulsion | 2795.42884173 | Eh |
| Electronic Energy | -5122.56426586 | Eh |
| One Electron Energy | -8760.27907418 | Eh |
| Two Electron Energy | 3637.71480831 | Eh |
| Potential Energy | -4647.98860300 | Eh |
| Kinetic Energy | 2320.85317886 | Eh |
| Virial Ratio | 2.00270687 | |
| Dispersion correction | -0.023212769 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.13522 | -29.50351 | 3.63171 |
| y | -0.85790 | -1.08909 | -1.94700 |
| z | -1.04605 | 0.93391 | -0.11214 |
| μ [Debye] | 10.47784 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13542414 | Eh |
| Final Single Point Energy | -2327.1586369 | |
| CPCM Dielectric | -0.0430748 | Eh |
| Nuclear Repulsion | 2795.42884173 | Eh |
| Dispersion correction | -0.023212769 | Eh |
Report data
This HTML file
