GENERAL INFO
| Title: | fluthiacet-methyl_CONF284_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/288364 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H15ClFN3O3S2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.724658 |
| S2 | C16 | 1.779538 |
| S2 | C15 | 1.762024 |
| S3 | C23 | 1.816597 |
| S3 | C20 | 1.765095 |
| F4 | C19 | 1.338103 |
| O5 | C16 | 1.209779 |
| O6 | C25 | 1.430276 |
| O6 | C24 | 1.322360 |
| O7 | C24 | 1.205856 |
| N8 | C13 | 1.464742 |
| N8 | N9 | 1.393339 |
| N8 | C15 | 1.361226 |
| N9 | C14 | 1.460544 |
| N9 | C16 | 1.343618 |
| N10 | C17 | 1.384941 |
| N10 | C15 | 1.271775 |
| C11 | C12 | 1.519333 |
| C11 | C13 | 1.514950 |
| C11 | H26 | 1.092785 |
| C11 | H27 | 1.090193 |
| C12 | C14 | 1.516067 |
| C12 | H28 | 1.092684 |
| C12 | H29 | 1.090142 |
| C13 | H31 | 1.093987 |
| C13 | H30 | 1.085686 |
| C14 | H33 | 1.092914 |
| C14 | H32 | 1.086518 |
| C17 | C19 | 1.393883 |
| C17 | C18 | 1.392397 |
| C18 | C20 | 1.390377 |
| C18 | H34 | 1.082016 |
| C19 | C21 | 1.377452 |
| C20 | C22 | 1.394322 |
| C21 | C22 | 1.384656 |
| C21 | H35 | 1.081957 |
| C23 | C24 | 1.506298 |
| C23 | H37 | 1.093695 |
| C23 | H36 | 1.088617 |
| C25 | H40 | 1.089921 |
| C25 | H38 | 1.089669 |
| C25 | H39 | 1.085920 |
Solvation input
| CPCM Dielectric | -0.04298176Eh |
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 | -2327.13436667 | Eh |
| Nuclear Repulsion | 2666.27728004 | Eh |
| Electronic Energy | -4993.41164671 | Eh |
| One Electron Energy | -8502.56317674 | Eh |
| Two Electron Energy | 3509.15153003 | Eh |
| Potential Energy | -4647.99145559 | Eh |
| Kinetic Energy | 2320.85708892 | Eh |
| Virial Ratio | 2.00270472 | |
| Dispersion correction | -0.019811235 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.27236 | -17.94495 | 2.32741 |
| y | -0.23723 | -0.26160 | -0.49883 |
| z | -8.43559 | 8.11657 | -0.31902 |
| μ [Debye] | 6.10426 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13436667 | Eh |
| CPCM Dielectric | -0.04298176 | Eh |
| Nuclear Repulsion | 2666.27728004 | Eh |
| Dispersion correction | -0.019811235 | Eh |
Report data
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