GENERAL INFO
| Title: | fluthiacet-methyl_CONF52_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363560 |
| 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 | 1.723666 |
| S2 | C16 | 1.777921 |
| S2 | C15 | 1.766256 |
| S3 | C23 | 1.821920 |
| S3 | C20 | 1.766707 |
| F4 | C19 | 1.334228 |
| O5 | C16 | 1.210000 |
| O6 | C24 | 1.323009 |
| O6 | C25 | 1.430101 |
| O7 | C24 | 1.208040 |
| N8 | N9 | 1.393187 |
| N8 | C15 | 1.359942 |
| N8 | C13 | 1.463422 |
| N9 | C14 | 1.461650 |
| N9 | C16 | 1.344043 |
| N10 | C15 | 1.271889 |
| N10 | C17 | 1.383418 |
| C11 | C12 | 1.519035 |
| C11 | H27 | 1.092970 |
| C11 | C13 | 1.515447 |
| C11 | H26 | 1.090202 |
| C12 | H28 | 1.090161 |
| C12 | C14 | 1.515585 |
| C12 | H29 | 1.092850 |
| C13 | H30 | 1.094022 |
| C13 | H31 | 1.085664 |
| C14 | H32 | 1.093258 |
| C14 | H33 | 1.086791 |
| C17 | C18 | 1.394109 |
| C17 | C19 | 1.394023 |
| C18 | H34 | 1.082640 |
| C18 | C20 | 1.392619 |
| C19 | C21 | 1.376064 |
| C20 | C22 | 1.392932 |
| C21 | H35 | 1.082090 |
| C21 | C22 | 1.386014 |
| C23 | C24 | 1.501263 |
| C23 | H36 | 1.089940 |
| C23 | H37 | 1.088333 |
| C25 | H39 | 1.088284 |
| C25 | H40 | 1.085218 |
| C25 | H38 | 1.089869 |
Solvation input
| CPCM Dielectric | -0.04115521Eh |
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 | -2327.13566275 | Eh |
| Nuclear Repulsion | 2766.22126829 | Eh |
| Electronic Energy | -5093.35693104 | Eh |
| One Electron Energy | -8701.96641157 | Eh |
| Two Electron Energy | 3608.60948053 | Eh |
| Potential Energy | -4647.97849662 | Eh |
| Kinetic Energy | 2320.84283387 | Eh |
| Virial Ratio | 2.00271144 | |
| Dispersion correction | -0.021791377 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.76555 | -30.65043 | 2.11512 |
| y | 3.22529 | -5.33271 | -2.10742 |
| z | 0.20652 | 0.23442 | 0.44094 |
| μ [Debye] | 7.67160 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13566275 | Eh |
| Final Single Point Energy | -2327.15745413 | |
| CPCM Dielectric | -0.04115521 | Eh |
| Nuclear Repulsion | 2766.22126829 | Eh |
| Dispersion correction | -0.021791377 | Eh |
Report data
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