GENERAL INFO
| Title: | fluthiacet-methyl_CONF137_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363587 |
| 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 | 1.728068 |
| S2 | C16 | 1.778773 |
| S2 | C15 | 1.761448 |
| S3 | C20 | 1.761412 |
| S3 | C23 | 1.795329 |
| F4 | C19 | 1.339525 |
| O5 | C16 | 1.209971 |
| O6 | C24 | 1.321495 |
| O6 | C25 | 1.430770 |
| O7 | C24 | 1.204250 |
| N8 | C13 | 1.463996 |
| N8 | N9 | 1.393830 |
| N8 | C15 | 1.359868 |
| N9 | C16 | 1.344504 |
| N9 | C14 | 1.461978 |
| N10 | C15 | 1.271781 |
| N10 | C17 | 1.386058 |
| C11 | C13 | 1.515704 |
| C11 | H27 | 1.090455 |
| C11 | H26 | 1.093005 |
| C11 | C12 | 1.519019 |
| C12 | H29 | 1.090042 |
| C12 | C14 | 1.515748 |
| C12 | H28 | 1.092569 |
| C13 | H30 | 1.085945 |
| C13 | H31 | 1.094196 |
| C14 | H33 | 1.092877 |
| C14 | H32 | 1.086674 |
| C17 | C19 | 1.391811 |
| C17 | C18 | 1.392604 |
| C18 | H34 | 1.080644 |
| C18 | C20 | 1.389176 |
| C19 | C21 | 1.377591 |
| C20 | C22 | 1.395426 |
| C21 | H35 | 1.082130 |
| C21 | C22 | 1.383386 |
| C23 | C24 | 1.512994 |
| C23 | H36 | 1.094870 |
| C23 | H37 | 1.089813 |
| C25 | H38 | 1.089598 |
| C25 | H40 | 1.089569 |
| C25 | H39 | 1.086328 |
Solvation input
| CPCM Dielectric | -0.04549346Eh |
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 | -2327.13767623 | Eh |
| Nuclear Repulsion | 2715.47280453 | Eh |
| Electronic Energy | -5042.61048077 | Eh |
| One Electron Energy | -8600.92775606 | Eh |
| Two Electron Energy | 3558.31727530 | Eh |
| Potential Energy | -4647.98130397 | Eh |
| Kinetic Energy | 2320.84362774 | Eh |
| Virial Ratio | 2.00271197 | |
| Dispersion correction | -0.019977924 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.00852 | -29.91788 | 3.09064 |
| y | 19.57946 | -17.26353 | 2.31592 |
| z | -18.50571 | 16.62448 | -1.88124 |
| μ [Debye] | 10.91926 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13767623 | Eh |
| Final Single Point Energy | -2327.15765416 | |
| CPCM Dielectric | -0.04549346 | Eh |
| Nuclear Repulsion | 2715.47280453 | Eh |
| Dispersion correction | -0.019977924 | Eh |
Report data
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