GENERAL INFO
| Title: | fluthiacet-methyl_CONF61_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363552 |
| 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 | 1.728064 |
| S2 | C16 | 1.779536 |
| S2 | C15 | 1.762935 |
| S3 | C20 | 1.761276 |
| S3 | C23 | 1.798524 |
| F4 | C19 | 1.339490 |
| O5 | C16 | 1.209492 |
| O6 | C25 | 1.431310 |
| O6 | C24 | 1.315360 |
| O7 | C24 | 1.207666 |
| N8 | N9 | 1.393021 |
| N8 | C15 | 1.359287 |
| N8 | C13 | 1.462765 |
| N9 | C14 | 1.462118 |
| N9 | C16 | 1.344938 |
| N10 | C15 | 1.272008 |
| N10 | C17 | 1.387275 |
| C11 | H26 | 1.089992 |
| C11 | C13 | 1.515331 |
| C11 | C12 | 1.519204 |
| C11 | H27 | 1.092774 |
| C12 | H28 | 1.090104 |
| C12 | C14 | 1.516134 |
| C12 | H29 | 1.092508 |
| C13 | H30 | 1.093848 |
| C13 | H31 | 1.085690 |
| C14 | H32 | 1.093069 |
| C14 | H33 | 1.086488 |
| C17 | C19 | 1.392006 |
| C17 | C18 | 1.393096 |
| C18 | C20 | 1.389809 |
| C18 | H34 | 1.081233 |
| C19 | C21 | 1.377318 |
| C20 | C22 | 1.395128 |
| C21 | C22 | 1.382962 |
| C21 | H35 | 1.082081 |
| C23 | H36 | 1.089775 |
| C23 | C24 | 1.511154 |
| C23 | H37 | 1.094487 |
| C25 | H40 | 1.089366 |
| C25 | H39 | 1.089104 |
| C25 | H38 | 1.085502 |
Solvation input
| CPCM Dielectric | -0.04193992Eh |
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 | -2327.13652998 | Eh |
| Nuclear Repulsion | 2721.82225603 | Eh |
| Electronic Energy | -5048.95878600 | Eh |
| One Electron Energy | -8613.47023945 | Eh |
| Two Electron Energy | 3564.51145345 | Eh |
| Potential Energy | -4647.98527090 | Eh |
| Kinetic Energy | 2320.84874092 | Eh |
| Virial Ratio | 2.00270926 | |
| Dispersion correction | -0.020295815 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.28060 | -27.61293 | 1.66767 |
| y | 23.12674 | -21.19955 | 1.92719 |
| z | 5.66130 | -4.40239 | 1.25891 |
| μ [Debye] | 7.22517 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13652998 | Eh |
| Final Single Point Energy | -2327.15682579 | |
| CPCM Dielectric | -0.04193992 | Eh |
| Nuclear Repulsion | 2721.82225603 | Eh |
| Dispersion correction | -0.020295815 | Eh |
Report data
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