GENERAL INFO
| Title: | fluthiacet-methyl_CONF11_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363600 |
| 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 | 1.723546 |
| S2 | C16 | 1.779356 |
| S2 | C15 | 1.766276 |
| S3 | C23 | 1.824671 |
| S3 | C20 | 1.767120 |
| F4 | C19 | 1.334014 |
| O5 | C16 | 1.209940 |
| O6 | C25 | 1.429823 |
| O6 | C24 | 1.324119 |
| O7 | C24 | 1.207688 |
| N8 | N9 | 1.395317 |
| N8 | C15 | 1.361694 |
| N8 | C13 | 1.464715 |
| N9 | C14 | 1.460447 |
| N9 | C16 | 1.344078 |
| N10 | C15 | 1.271829 |
| N10 | C17 | 1.384889 |
| C11 | H26 | 1.090167 |
| C11 | H27 | 1.092652 |
| C11 | C12 | 1.519533 |
| C11 | C13 | 1.515314 |
| C12 | H28 | 1.090113 |
| C12 | H29 | 1.092631 |
| C12 | C14 | 1.515695 |
| C13 | H30 | 1.094122 |
| C13 | H31 | 1.085629 |
| C14 | H32 | 1.093004 |
| C14 | H33 | 1.086539 |
| C17 | C18 | 1.392904 |
| C17 | C19 | 1.393148 |
| C18 | H34 | 1.083037 |
| C18 | C20 | 1.391862 |
| C19 | C21 | 1.376288 |
| C20 | C22 | 1.392552 |
| C21 | C22 | 1.386242 |
| C21 | H35 | 1.082070 |
| C23 | H37 | 1.089817 |
| C23 | C24 | 1.499763 |
| C23 | H36 | 1.088284 |
| C25 | H40 | 1.090093 |
| C25 | H38 | 1.085955 |
| C25 | H39 | 1.089763 |
Solvation input
| CPCM Dielectric | -0.03993916Eh |
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 | -2327.13710472 | Eh |
| Nuclear Repulsion | 2772.47420574 | Eh |
| Electronic Energy | -5099.61131047 | Eh |
| One Electron Energy | -8715.65246775 | Eh |
| Two Electron Energy | 3616.04115728 | Eh |
| Potential Energy | -4647.97898309 | Eh |
| Kinetic Energy | 2320.84187837 | Eh |
| Virial Ratio | 2.00271248 | |
| Dispersion correction | -0.021814543 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.96900 | -31.78543 | 2.18357 |
| y | 7.37143 | -7.87087 | -0.49944 |
| z | 5.77716 | -4.67293 | 1.10423 |
| μ [Debye] | 6.34775 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13710472 | Eh |
| Final Single Point Energy | -2327.15891927 | |
| CPCM Dielectric | -0.03993916 | Eh |
| Nuclear Repulsion | 2772.47420574 | Eh |
| Dispersion correction | -0.021814543 | Eh |
Report data
This HTML file
