GENERAL INFO
| Title: | fluthiacet-methyl_CONF64_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363550 |
| 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 | 1.724107 |
| S2 | C16 | 1.778301 |
| S2 | C15 | 1.768347 |
| S3 | C20 | 1.767238 |
| S3 | C23 | 1.826869 |
| F4 | C19 | 1.334730 |
| O5 | C16 | 1.209875 |
| O6 | C25 | 1.429469 |
| O6 | C24 | 1.322349 |
| O7 | C24 | 1.207421 |
| N8 | N9 | 1.393799 |
| N8 | C15 | 1.359627 |
| N8 | C13 | 1.463989 |
| N9 | C14 | 1.460776 |
| N9 | C16 | 1.344561 |
| N10 | C15 | 1.272682 |
| N10 | C17 | 1.386328 |
| C11 | C12 | 1.519686 |
| C11 | H27 | 1.092813 |
| C11 | C13 | 1.515355 |
| C11 | H26 | 1.090197 |
| C12 | H28 | 1.090058 |
| C12 | C14 | 1.515734 |
| C12 | H29 | 1.092593 |
| C13 | H30 | 1.094057 |
| C13 | H31 | 1.085810 |
| C14 | H32 | 1.092969 |
| C14 | H33 | 1.086640 |
| C17 | C18 | 1.391456 |
| C17 | C19 | 1.393366 |
| C18 | H34 | 1.083096 |
| C18 | C20 | 1.390264 |
| C19 | C21 | 1.376684 |
| C20 | C22 | 1.391672 |
| C21 | H35 | 1.081953 |
| C21 | C22 | 1.387055 |
| C23 | H36 | 1.089058 |
| C23 | H37 | 1.089685 |
| C23 | C24 | 1.502708 |
| C25 | H38 | 1.085953 |
| C25 | H40 | 1.089842 |
| C25 | H39 | 1.089774 |
Solvation input
| CPCM Dielectric | -0.04325249Eh |
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 | -2327.13535454 | Eh |
| Nuclear Repulsion | 2792.89590830 | Eh |
| Electronic Energy | -5120.03126284 | Eh |
| One Electron Energy | -8755.18499361 | Eh |
| Two Electron Energy | 3635.15373077 | Eh |
| Potential Energy | -4647.99286810 | Eh |
| Kinetic Energy | 2320.85751356 | Eh |
| Virial Ratio | 2.00270497 | |
| Dispersion correction | -0.023099912 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.67659 | -29.07280 | 3.60379 |
| y | -0.18151 | -1.74111 | -1.92262 |
| z | -1.00141 | 0.90682 | -0.09459 |
| μ [Debye] | 10.38495 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13535454 | Eh |
| Final Single Point Energy | -2327.15845446 | |
| CPCM Dielectric | -0.04325249 | Eh |
| Nuclear Repulsion | 2792.8959083 | Eh |
| Dispersion correction | -0.023099912 | Eh |
Report data
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