GENERAL INFO
| Title: | fluthiacet-methyl_CONF33_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363571 |
| 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 | 1.723909 |
| S2 | C16 | 1.777068 |
| S2 | C15 | 1.767815 |
| S3 | C20 | 1.766916 |
| S3 | C23 | 1.823858 |
| F4 | C19 | 1.333658 |
| O5 | C16 | 1.209790 |
| O6 | C25 | 1.429989 |
| O6 | C24 | 1.321788 |
| O7 | C24 | 1.208383 |
| N8 | N9 | 1.393472 |
| N8 | C15 | 1.357783 |
| N8 | C13 | 1.461332 |
| N9 | C14 | 1.462386 |
| N9 | C16 | 1.344897 |
| N10 | C15 | 1.272825 |
| N10 | C17 | 1.383728 |
| C11 | C12 | 1.518562 |
| C11 | H27 | 1.092742 |
| C11 | C13 | 1.515346 |
| C11 | H26 | 1.089988 |
| C12 | H28 | 1.090059 |
| C12 | C14 | 1.514369 |
| C12 | H29 | 1.092609 |
| C13 | H30 | 1.093948 |
| C13 | H31 | 1.085758 |
| C14 | H32 | 1.092979 |
| C14 | H33 | 1.086610 |
| C17 | C18 | 1.391999 |
| C17 | C19 | 1.394915 |
| C18 | H34 | 1.082907 |
| C18 | C20 | 1.392428 |
| C19 | C21 | 1.375115 |
| C20 | C22 | 1.391925 |
| C21 | H35 | 1.081976 |
| C21 | C22 | 1.387384 |
| C23 | H36 | 1.088520 |
| C23 | H37 | 1.090510 |
| C23 | C24 | 1.501045 |
| C25 | H38 | 1.089750 |
| C25 | H40 | 1.089599 |
| C25 | H39 | 1.085922 |
Solvation input
| CPCM Dielectric | -0.04251860Eh |
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 | -2327.13576026 | Eh |
| Nuclear Repulsion | 2750.54955979 | Eh |
| Electronic Energy | -5077.68532005 | Eh |
| One Electron Energy | -8671.83278520 | Eh |
| Two Electron Energy | 3594.14746515 | Eh |
| Potential Energy | -4647.99616312 | Eh |
| Kinetic Energy | 2320.86040286 | Eh |
| Virial Ratio | 2.00270389 | |
| Dispersion correction | -0.021697175 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.21680 | -25.35296 | 1.86384 |
| y | 2.17170 | -3.09009 | -0.91839 |
| z | -2.06507 | 1.22341 | -0.84166 |
| μ [Debye] | 5.69823 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13576026 | Eh |
| Final Single Point Energy | -2327.15745743 | |
| CPCM Dielectric | -0.0425186 | Eh |
| Nuclear Repulsion | 2750.54955979 | Eh |
| Dispersion correction | -0.021697175 | Eh |
Report data
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