GENERAL INFO
| Title: | fluthiacet-methyl_CONF110_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363599 |
| 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 | 1.723871 |
| S2 | C16 | 1.778481 |
| S2 | C15 | 1.761787 |
| S3 | C23 | 1.823585 |
| S3 | C20 | 1.767495 |
| F4 | C19 | 1.337237 |
| O5 | C16 | 1.209577 |
| O6 | C24 | 1.321774 |
| O6 | C25 | 1.429498 |
| O7 | C24 | 1.208209 |
| N8 | N9 | 1.393326 |
| N8 | C15 | 1.361262 |
| N8 | C13 | 1.464555 |
| N9 | C14 | 1.460722 |
| N9 | C16 | 1.344039 |
| N10 | C15 | 1.272954 |
| N10 | C17 | 1.385206 |
| C11 | C12 | 1.519640 |
| C11 | H27 | 1.089983 |
| C11 | C13 | 1.515468 |
| C11 | H26 | 1.092569 |
| C12 | H29 | 1.089978 |
| C12 | C14 | 1.515292 |
| C12 | H28 | 1.092499 |
| C13 | H30 | 1.085338 |
| C13 | H31 | 1.094020 |
| C14 | H32 | 1.086442 |
| C14 | H33 | 1.092993 |
| C17 | C18 | 1.391509 |
| C17 | C19 | 1.395069 |
| C18 | H34 | 1.082297 |
| C18 | C20 | 1.389903 |
| C19 | C21 | 1.376924 |
| C20 | C22 | 1.394234 |
| C21 | H35 | 1.081962 |
| C21 | C22 | 1.384925 |
| C23 | C24 | 1.501142 |
| C23 | H37 | 1.088212 |
| C23 | H36 | 1.090386 |
| C25 | H40 | 1.089571 |
| C25 | H39 | 1.085762 |
| C25 | H38 | 1.089221 |
Solvation input
| CPCM Dielectric | -0.04162777Eh |
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 | -2327.13628636 | Eh |
| Nuclear Repulsion | 2729.10496528 | Eh |
| Electronic Energy | -5056.24125164 | Eh |
| One Electron Energy | -8629.06901218 | Eh |
| Two Electron Energy | 3572.82776054 | Eh |
| Potential Energy | -4648.00419025 | Eh |
| Kinetic Energy | 2320.86790389 | Eh |
| Virial Ratio | 2.00270088 | |
| Dispersion correction | -0.021088504 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.90116 | -22.53427 | 1.36690 |
| y | 2.22341 | -3.02109 | -0.79768 |
| z | 12.90932 | -10.87392 | 2.03540 |
| μ [Debye] | 6.55348 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13628636 | Eh |
| Final Single Point Energy | -2327.15737486 | |
| CPCM Dielectric | -0.04162777 | Eh |
| Nuclear Repulsion | 2729.10496528 | Eh |
| Dispersion correction | -0.021088504 | Eh |
Report data
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