GENERAL INFO
| Title: | fluthiacet-methyl_CONF85_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363543 |
| 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 | 1.723186 |
| S2 | C15 | 1.766891 |
| S2 | C16 | 1.778804 |
| S3 | C23 | 1.825343 |
| S3 | C20 | 1.767813 |
| F4 | C19 | 1.334285 |
| O5 | C16 | 1.209794 |
| O6 | C24 | 1.321981 |
| O6 | C25 | 1.430060 |
| O7 | C24 | 1.207392 |
| N8 | C15 | 1.360156 |
| N8 | N9 | 1.392820 |
| N8 | C13 | 1.464128 |
| N9 | C16 | 1.343557 |
| N9 | C14 | 1.461243 |
| N10 | C15 | 1.272211 |
| N10 | C17 | 1.384039 |
| C11 | H26 | 1.092776 |
| C11 | H27 | 1.090083 |
| C11 | C13 | 1.515256 |
| C11 | C12 | 1.519078 |
| C12 | H29 | 1.090076 |
| C12 | H28 | 1.092626 |
| C12 | C14 | 1.515534 |
| C13 | H31 | 1.093915 |
| C13 | H30 | 1.085622 |
| C14 | H33 | 1.093000 |
| C14 | H32 | 1.086617 |
| C17 | C19 | 1.393952 |
| C17 | C18 | 1.393786 |
| C18 | H34 | 1.082869 |
| C18 | C20 | 1.391584 |
| C19 | C21 | 1.376790 |
| C20 | C22 | 1.392205 |
| C21 | C22 | 1.385899 |
| C21 | H35 | 1.082017 |
| C23 | C24 | 1.502547 |
| C23 | H36 | 1.090117 |
| C23 | H37 | 1.088139 |
| C25 | H40 | 1.090270 |
| C25 | H39 | 1.089491 |
| C25 | H38 | 1.085711 |
Solvation input
| CPCM Dielectric | -0.04134699Eh |
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 | -2327.13575568 | Eh |
| Nuclear Repulsion | 2761.97254364 | Eh |
| Electronic Energy | -5089.10829932 | Eh |
| One Electron Energy | -8693.50802230 | Eh |
| Two Electron Energy | 3604.39972298 | Eh |
| Potential Energy | -4647.98472844 | Eh |
| Kinetic Energy | 2320.84897276 | Eh |
| Virial Ratio | 2.00270883 | |
| Dispersion correction | -0.022281458 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.56465 | -28.11166 | 1.45299 |
| y | 9.52365 | -10.05822 | -0.53458 |
| z | 18.87634 | -15.96331 | 2.91303 |
| μ [Debye] | 8.38512 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13575568 | Eh |
| Final Single Point Energy | -2327.15803714 | |
| CPCM Dielectric | -0.04134699 | Eh |
| Nuclear Repulsion | 2761.97254364 | Eh |
| Dispersion correction | -0.022281458 | Eh |
Report data
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