GENERAL INFO
| Title: | fluthiacet-methyl_CONF6_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363554 |
| 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 | 1.728090 |
| S2 | C16 | 1.776602 |
| S2 | C15 | 1.767713 |
| S3 | C23 | 1.799142 |
| S3 | C20 | 1.760868 |
| F4 | C19 | 1.337353 |
| O5 | C16 | 1.210138 |
| O6 | C24 | 1.316145 |
| O6 | C25 | 1.431407 |
| O7 | C24 | 1.207782 |
| N8 | C15 | 1.359656 |
| N8 | C13 | 1.463750 |
| N8 | N9 | 1.394548 |
| N9 | C14 | 1.461446 |
| N9 | C16 | 1.344780 |
| N10 | C15 | 1.272484 |
| N10 | C17 | 1.386417 |
| C11 | C13 | 1.515299 |
| C11 | H27 | 1.090063 |
| C11 | H26 | 1.092723 |
| C11 | C12 | 1.519443 |
| C12 | H29 | 1.090110 |
| C12 | H28 | 1.092649 |
| C12 | C14 | 1.515859 |
| C13 | H31 | 1.093877 |
| C13 | H30 | 1.085838 |
| C14 | H32 | 1.086648 |
| C14 | H33 | 1.092889 |
| C17 | C18 | 1.394695 |
| C17 | C19 | 1.390416 |
| C18 | H34 | 1.080771 |
| C18 | C20 | 1.390168 |
| C19 | C21 | 1.376561 |
| C20 | C22 | 1.394376 |
| C21 | C22 | 1.384206 |
| C21 | H35 | 1.082043 |
| C23 | C24 | 1.511109 |
| C23 | H37 | 1.090262 |
| C23 | H36 | 1.095083 |
| C25 | H39 | 1.089945 |
| C25 | H40 | 1.089668 |
| C25 | H38 | 1.085642 |
Solvation input
| CPCM Dielectric | -0.04183325Eh |
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 | -2327.13673872 | Eh |
| Nuclear Repulsion | 2788.55783947 | Eh |
| Electronic Energy | -5115.69457819 | Eh |
| One Electron Energy | -8747.04217290 | Eh |
| Two Electron Energy | 3631.34759471 | Eh |
| Potential Energy | -4647.97076082 | Eh |
| Kinetic Energy | 2320.83402210 | Eh |
| Virial Ratio | 2.00271571 | |
| Dispersion correction | -0.021745149 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.27479 | -33.23468 | 2.04011 |
| y | 10.59734 | -11.02668 | -0.42934 |
| z | 8.78729 | -7.75802 | 1.02928 |
| μ [Debye] | 5.90977 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13673872 | Eh |
| Final Single Point Energy | -2327.15848387 | |
| CPCM Dielectric | -0.04183325 | Eh |
| Nuclear Repulsion | 2788.55783947 | Eh |
| Dispersion correction | -0.021745149 | Eh |
Report data
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