GENERAL INFO
| Title: | fluthiacet-methyl_CONF112_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363598 |
| 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 | 1.724064 |
| S2 | C16 | 1.779741 |
| S2 | C15 | 1.761094 |
| S3 | C23 | 1.823810 |
| S3 | C20 | 1.768004 |
| F4 | C19 | 1.337230 |
| O5 | C16 | 1.209787 |
| O6 | C24 | 1.322054 |
| O6 | C25 | 1.429854 |
| O7 | C24 | 1.208342 |
| N8 | N9 | 1.392545 |
| N8 | C15 | 1.362164 |
| N8 | C13 | 1.465065 |
| N9 | C14 | 1.459587 |
| N9 | C16 | 1.342683 |
| N10 | C15 | 1.272830 |
| N10 | C17 | 1.385471 |
| C11 | H26 | 1.092476 |
| C11 | H27 | 1.089659 |
| C11 | C13 | 1.515253 |
| C11 | C12 | 1.519654 |
| C12 | H29 | 1.089866 |
| C12 | C14 | 1.514964 |
| C12 | H28 | 1.092602 |
| C13 | H30 | 1.085227 |
| C13 | H31 | 1.094093 |
| C14 | H32 | 1.086242 |
| C14 | H33 | 1.092929 |
| C17 | C18 | 1.391125 |
| C17 | C19 | 1.395024 |
| C18 | H34 | 1.082373 |
| C18 | C20 | 1.389759 |
| C19 | C21 | 1.376785 |
| C20 | C22 | 1.393930 |
| C21 | H35 | 1.082044 |
| C21 | C22 | 1.385091 |
| C23 | C24 | 1.501882 |
| C23 | H37 | 1.088414 |
| C23 | H36 | 1.090703 |
| C25 | H39 | 1.089425 |
| C25 | H38 | 1.086607 |
| C25 | H40 | 1.090231 |
Solvation input
| CPCM Dielectric | -0.04180659Eh |
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 | -2327.13632005 | Eh |
| Nuclear Repulsion | 2731.62931222 | Eh |
| Electronic Energy | -5058.76563228 | Eh |
| One Electron Energy | -8634.10805094 | Eh |
| Two Electron Energy | 3575.34241866 | Eh |
| Potential Energy | -4648.00147986 | Eh |
| Kinetic Energy | 2320.86515980 | Eh |
| Virial Ratio | 2.00270208 | |
| Dispersion correction | -0.021142710 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.12745 | -22.74584 | 1.38161 |
| y | 2.52177 | -3.28215 | -0.76038 |
| z | 13.03526 | -10.96718 | 2.06809 |
| μ [Debye] | 6.61063 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13632005 | Eh |
| Final Single Point Energy | -2327.15746276 | |
| CPCM Dielectric | -0.04180659 | Eh |
| Nuclear Repulsion | 2731.62931222 | Eh |
| Dispersion correction | -0.021142710 | Eh |
Report data
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