GENERAL INFO
| Title: | fluthiacet-methyl_CONF114_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363596 |
| 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 | 1.723797 |
| S2 | C16 | 1.778921 |
| S2 | C15 | 1.762467 |
| S3 | C23 | 1.823107 |
| S3 | C20 | 1.768465 |
| F4 | C19 | 1.337056 |
| O5 | C16 | 1.209777 |
| O6 | C24 | 1.321862 |
| O6 | C25 | 1.429350 |
| O7 | C24 | 1.208256 |
| N8 | C13 | 1.464966 |
| N8 | N9 | 1.393819 |
| N8 | C15 | 1.361374 |
| N9 | C16 | 1.343468 |
| N9 | C14 | 1.460164 |
| N10 | C15 | 1.272905 |
| N10 | C17 | 1.385820 |
| C11 | C12 | 1.519516 |
| C11 | H27 | 1.092605 |
| C11 | H26 | 1.090108 |
| C11 | C13 | 1.515547 |
| C12 | C14 | 1.515265 |
| C12 | H29 | 1.092435 |
| C12 | H28 | 1.090002 |
| C13 | H31 | 1.085679 |
| C13 | H30 | 1.094012 |
| C14 | H33 | 1.086642 |
| C14 | H32 | 1.093015 |
| C17 | C18 | 1.391104 |
| C17 | C19 | 1.394746 |
| C18 | H34 | 1.082202 |
| C18 | C20 | 1.389886 |
| C19 | C21 | 1.376910 |
| C20 | C22 | 1.394365 |
| C21 | C22 | 1.385516 |
| C21 | H35 | 1.081871 |
| C23 | C24 | 1.500925 |
| C23 | H36 | 1.088037 |
| C23 | H37 | 1.090288 |
| C25 | H40 | 1.089446 |
| C25 | H38 | 1.085629 |
| C25 | H39 | 1.089292 |
Solvation input
| CPCM Dielectric | -0.04188627Eh |
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 | -2327.13643489 | Eh |
| Nuclear Repulsion | 2734.27164405 | Eh |
| Electronic Energy | -5061.40807893 | Eh |
| One Electron Energy | -8639.40220379 | Eh |
| Two Electron Energy | 3577.99412486 | Eh |
| Potential Energy | -4648.00090176 | Eh |
| Kinetic Energy | 2320.86446687 | Eh |
| Virial Ratio | 2.00270243 | |
| Dispersion correction | -0.021178250 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.72357 | -23.29306 | 1.43051 |
| y | 4.04104 | -4.60435 | -0.56331 |
| z | -12.08587 | 10.02209 | -2.06378 |
| μ [Debye] | 6.54130 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13643489 | Eh |
| Final Single Point Energy | -2327.15761314 | |
| CPCM Dielectric | -0.04188627 | Eh |
| Nuclear Repulsion | 2734.27164405 | Eh |
| Dispersion correction | -0.021178250 | Eh |
Report data
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