GENERAL INFO
| Title: | fluthiacet-methyl_CONF77_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363546 |
| 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 | 1.723148 |
| S2 | C16 | 1.781311 |
| S2 | C15 | 1.762276 |
| S3 | C23 | 1.820842 |
| S3 | C20 | 1.766591 |
| F4 | C19 | 1.336590 |
| O5 | C16 | 1.209313 |
| O6 | C25 | 1.430069 |
| O6 | C24 | 1.320687 |
| O7 | C24 | 1.206869 |
| N8 | N9 | 1.393373 |
| N8 | C15 | 1.359697 |
| N8 | C13 | 1.464006 |
| N9 | C16 | 1.344780 |
| N9 | C14 | 1.461544 |
| N10 | C15 | 1.271707 |
| N10 | C17 | 1.387910 |
| C11 | H26 | 1.093172 |
| C11 | H27 | 1.090282 |
| C11 | C13 | 1.515795 |
| C11 | C12 | 1.519381 |
| C12 | H29 | 1.089468 |
| C12 | H28 | 1.091934 |
| C12 | C14 | 1.515738 |
| C13 | H30 | 1.085546 |
| C13 | H31 | 1.093914 |
| C14 | H33 | 1.092528 |
| C14 | H32 | 1.086290 |
| C17 | C18 | 1.391585 |
| C17 | C19 | 1.392671 |
| C18 | H34 | 1.081992 |
| C18 | C20 | 1.390491 |
| C19 | C21 | 1.378533 |
| C20 | C22 | 1.394377 |
| C21 | H35 | 1.082129 |
| C21 | C22 | 1.384522 |
| C23 | H37 | 1.086940 |
| C23 | H36 | 1.092149 |
| C23 | C24 | 1.503567 |
| C25 | H38 | 1.085347 |
| C25 | H40 | 1.089767 |
| C25 | H39 | 1.089899 |
Solvation input
| CPCM Dielectric | -0.04074656Eh |
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 | -2327.13585293 | Eh |
| Nuclear Repulsion | 2776.40970227 | Eh |
| Electronic Energy | -5103.54555520 | Eh |
| One Electron Energy | -8722.79860956 | Eh |
| Two Electron Energy | 3619.25305436 | Eh |
| Potential Energy | -4647.99198203 | Eh |
| Kinetic Energy | 2320.85612910 | Eh |
| Virial Ratio | 2.00270578 | |
| Dispersion correction | -0.022269229 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.10197 | -30.44506 | 2.65691 |
| y | 7.20391 | -7.55180 | -0.34789 |
| z | -11.54371 | 9.30057 | -2.24314 |
| μ [Debye] | 8.88244 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13585293 | Eh |
| Final Single Point Energy | -2327.15812215 | |
| CPCM Dielectric | -0.04074656 | Eh |
| Nuclear Repulsion | 2776.40970227 | Eh |
| Dispersion correction | -0.022269229 | Eh |
Report data
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