GENERAL INFO
| Title: | fluthiacet-methyl_CONF59_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363555 |
| 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 | 1.728177 |
| S2 | C16 | 1.779843 |
| S2 | C15 | 1.762022 |
| S3 | C23 | 1.797214 |
| S3 | C20 | 1.760557 |
| F4 | C19 | 1.339618 |
| O5 | C16 | 1.209793 |
| O6 | C25 | 1.431015 |
| O6 | C24 | 1.314737 |
| O7 | C24 | 1.207944 |
| N8 | C13 | 1.464396 |
| N8 | N9 | 1.393030 |
| N8 | C15 | 1.361212 |
| N9 | C16 | 1.343782 |
| N9 | C14 | 1.460842 |
| N10 | C15 | 1.271484 |
| N10 | C17 | 1.386069 |
| C11 | C13 | 1.515295 |
| C11 | H27 | 1.090172 |
| C11 | H26 | 1.092648 |
| C11 | C12 | 1.519240 |
| C12 | H28 | 1.092737 |
| C12 | H29 | 1.090142 |
| C12 | C14 | 1.515977 |
| C13 | H30 | 1.085692 |
| C13 | H31 | 1.094069 |
| C14 | H33 | 1.093011 |
| C14 | H32 | 1.086592 |
| C17 | C19 | 1.392056 |
| C17 | C18 | 1.392771 |
| C18 | C20 | 1.389687 |
| C18 | H34 | 1.081079 |
| C19 | C21 | 1.377040 |
| C20 | C22 | 1.395498 |
| C21 | H35 | 1.082098 |
| C21 | C22 | 1.383129 |
| C23 | C24 | 1.511013 |
| C23 | H36 | 1.094784 |
| C23 | H37 | 1.090170 |
| C25 | H39 | 1.089577 |
| C25 | H40 | 1.089346 |
| C25 | H38 | 1.085814 |
Solvation input
| CPCM Dielectric | -0.04190361Eh |
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 | -2327.13673221 | Eh |
| Nuclear Repulsion | 2719.05847054 | Eh |
| Electronic Energy | -5046.19520275 | Eh |
| One Electron Energy | -8607.88578600 | Eh |
| Two Electron Energy | 3561.69058325 | Eh |
| Potential Energy | -4647.98864885 | Eh |
| Kinetic Energy | 2320.85191664 | Eh |
| Virial Ratio | 2.00270798 | |
| Dispersion correction | -0.020216571 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.67920 | -27.10905 | 1.57015 |
| y | 13.41930 | -12.92076 | 0.49854 |
| z | -20.80979 | 18.44007 | -2.36972 |
| μ [Debye] | 7.33583 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13673221 | Eh |
| Final Single Point Energy | -2327.15694878 | |
| CPCM Dielectric | -0.04190361 | Eh |
| Nuclear Repulsion | 2719.05847054 | Eh |
| Dispersion correction | -0.020216571 | Eh |
Report data
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