GENERAL INFO
| Title: | fluthiacet-methyl_CONF145_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363584 |
| 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 | 1.727389 |
| S2 | C16 | 1.780289 |
| S2 | C15 | 1.762575 |
| S3 | C20 | 1.761477 |
| S3 | C23 | 1.796338 |
| F4 | C19 | 1.340296 |
| O5 | C16 | 1.209331 |
| O6 | C24 | 1.321772 |
| O6 | C25 | 1.432319 |
| O7 | C24 | 1.203974 |
| N8 | N9 | 1.394289 |
| N8 | C15 | 1.363002 |
| N8 | C13 | 1.465174 |
| N9 | C14 | 1.459562 |
| N9 | C16 | 1.343555 |
| N10 | C15 | 1.271291 |
| N10 | C17 | 1.386801 |
| C11 | C13 | 1.515396 |
| C11 | H26 | 1.092926 |
| C11 | H27 | 1.090464 |
| C11 | C12 | 1.519988 |
| C12 | H29 | 1.090315 |
| C12 | H28 | 1.092852 |
| C12 | C14 | 1.515661 |
| C13 | H30 | 1.085430 |
| C13 | H31 | 1.093971 |
| C14 | H33 | 1.092860 |
| C14 | H32 | 1.086450 |
| C17 | C19 | 1.391536 |
| C17 | C18 | 1.393032 |
| C18 | C20 | 1.388472 |
| C18 | H34 | 1.080717 |
| C19 | C21 | 1.377836 |
| C20 | C22 | 1.395453 |
| C21 | C22 | 1.382581 |
| C21 | H35 | 1.081927 |
| C23 | H36 | 1.089469 |
| C23 | C24 | 1.511877 |
| C23 | H37 | 1.094523 |
| C25 | H38 | 1.086053 |
| C25 | H39 | 1.089224 |
| C25 | H40 | 1.089100 |
Solvation input
| CPCM Dielectric | -0.04589552Eh |
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 | -2327.13798403 | Eh |
| Nuclear Repulsion | 2719.83060263 | Eh |
| Electronic Energy | -5046.96858665 | Eh |
| One Electron Energy | -8609.58948046 | Eh |
| Two Electron Energy | 3562.62089381 | Eh |
| Potential Energy | -4647.99007469 | Eh |
| Kinetic Energy | 2320.85209066 | Eh |
| Virial Ratio | 2.00270844 | |
| Dispersion correction | -0.020019935 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.63575 | -29.63416 | 3.00159 |
| y | 28.30356 | -25.10476 | 3.19879 |
| z | 2.91112 | -2.83449 | 0.07663 |
| μ [Debye] | 11.15141 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13798403 | Eh |
| Final Single Point Energy | -2327.15800396 | |
| CPCM Dielectric | -0.04589552 | Eh |
| Nuclear Repulsion | 2719.83060263 | Eh |
| Dispersion correction | -0.020019935 | Eh |
Report data
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