GENERAL INFO
| Title: | fluthiacet-methyl_CONF44_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363564 |
| 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 | 1.727664 |
| S2 | C15 | 1.761526 |
| S2 | C16 | 1.777726 |
| S3 | C20 | 1.762892 |
| S3 | C23 | 1.801205 |
| F4 | C19 | 1.340968 |
| O5 | C16 | 1.209846 |
| O6 | C24 | 1.317949 |
| O6 | C25 | 1.430357 |
| O7 | C24 | 1.207679 |
| N8 | C15 | 1.362610 |
| N8 | N9 | 1.393936 |
| N8 | C13 | 1.465366 |
| N9 | C16 | 1.343544 |
| N9 | C14 | 1.460334 |
| N10 | C15 | 1.272324 |
| N10 | C17 | 1.385748 |
| C11 | H26 | 1.092786 |
| C11 | H27 | 1.090374 |
| C11 | C13 | 1.515585 |
| C11 | C12 | 1.519466 |
| C12 | H29 | 1.090128 |
| C12 | H28 | 1.092644 |
| C12 | C14 | 1.515585 |
| C13 | H31 | 1.094052 |
| C13 | H30 | 1.085532 |
| C14 | H33 | 1.093153 |
| C14 | H32 | 1.086614 |
| C17 | C18 | 1.394418 |
| C17 | C19 | 1.392509 |
| C18 | H34 | 1.080911 |
| C18 | C20 | 1.389494 |
| C19 | C21 | 1.377329 |
| C20 | C22 | 1.395908 |
| C21 | H35 | 1.082078 |
| C21 | C22 | 1.382563 |
| C23 | H37 | 1.088456 |
| C23 | C24 | 1.509390 |
| C23 | H36 | 1.094598 |
| C25 | H39 | 1.089458 |
| C25 | H40 | 1.085821 |
| C25 | H38 | 1.089505 |
Solvation input
| CPCM Dielectric | -0.04108431Eh |
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 | -2327.13679807 | Eh |
| Nuclear Repulsion | 2727.76962988 | Eh |
| Electronic Energy | -5054.90642795 | Eh |
| One Electron Energy | -8625.66432554 | Eh |
| Two Electron Energy | 3570.75789759 | Eh |
| Potential Energy | -4647.98142004 | Eh |
| Kinetic Energy | 2320.84462197 | Eh |
| Virial Ratio | 2.00271116 | |
| Dispersion correction | -0.019902448 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.99243 | -28.59610 | 1.39633 |
| y | 15.83707 | -15.18374 | 0.65333 |
| z | 13.32985 | -11.47246 | 1.85739 |
| μ [Debye] | 6.13542 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13679807 | Eh |
| Final Single Point Energy | -2327.15670052 | |
| CPCM Dielectric | -0.04108431 | Eh |
| Nuclear Repulsion | 2727.76962988 | Eh |
| Dispersion correction | -0.019902448 | Eh |
Report data
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