GENERAL INFO
| Title: | fluthiacet-methyl_CONF106_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363602 |
| 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 | 1.723191 |
| S2 | C16 | 1.778937 |
| S2 | C15 | 1.767101 |
| S3 | C23 | 1.818849 |
| S3 | C20 | 1.768268 |
| F4 | C19 | 1.333714 |
| O5 | C16 | 1.209638 |
| O6 | C25 | 1.428964 |
| O6 | C24 | 1.321272 |
| O7 | C24 | 1.207330 |
| N8 | N9 | 1.394924 |
| N8 | C15 | 1.360694 |
| N8 | C13 | 1.465829 |
| N9 | C14 | 1.461445 |
| N9 | C16 | 1.344394 |
| N10 | C15 | 1.272832 |
| N10 | C17 | 1.383327 |
| C11 | H26 | 1.090045 |
| C11 | C13 | 1.515636 |
| C11 | C12 | 1.519645 |
| C11 | H27 | 1.092573 |
| C12 | H29 | 1.092876 |
| C12 | C14 | 1.516383 |
| C12 | H28 | 1.090377 |
| C13 | H30 | 1.093954 |
| C13 | H31 | 1.085652 |
| C14 | H32 | 1.093228 |
| C14 | H33 | 1.086645 |
| C17 | C18 | 1.394220 |
| C17 | C19 | 1.394086 |
| C18 | H34 | 1.083035 |
| C18 | C20 | 1.391694 |
| C19 | C21 | 1.376774 |
| C20 | C22 | 1.392722 |
| C21 | C22 | 1.386167 |
| C21 | H35 | 1.081917 |
| C23 | H36 | 1.092025 |
| C23 | H37 | 1.087873 |
| C23 | C24 | 1.504684 |
| C25 | H40 | 1.085717 |
| C25 | H38 | 1.089120 |
| C25 | H39 | 1.088886 |
Solvation input
| CPCM Dielectric | -0.04192652Eh |
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 | -2327.13672213 | Eh |
| Nuclear Repulsion | 2743.10749437 | Eh |
| Electronic Energy | -5070.24421649 | Eh |
| One Electron Energy | -8655.99330051 | Eh |
| Two Electron Energy | 3585.74908402 | Eh |
| Potential Energy | -4647.97511439 | Eh |
| Kinetic Energy | 2320.83839226 | Eh |
| Virial Ratio | 2.00271382 | |
| Dispersion correction | -0.021314643 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.36604 | -28.92790 | 2.43813 |
| y | 8.74513 | -8.39003 | 0.35510 |
| z | 19.41922 | -17.41015 | 2.00906 |
| μ [Debye] | 8.08073 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13672213 | Eh |
| Final Single Point Energy | -2327.15803677 | |
| CPCM Dielectric | -0.04192652 | Eh |
| Nuclear Repulsion | 2743.10749437 | Eh |
| Dispersion correction | -0.021314643 | Eh |
Report data
This HTML file
