GENERAL INFO
| Title: | fluthiacet-methyl_CONF76_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363615 |
| 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 | 1.724987 |
| S2 | C16 | 1.783638 |
| S2 | C15 | 1.769194 |
| S3 | C23 | 1.825674 |
| S3 | C20 | 1.768910 |
| F4 | C19 | 1.333749 |
| O5 | C16 | 1.206295 |
| O6 | C24 | 1.322800 |
| O6 | C25 | 1.428377 |
| O7 | C24 | 1.205726 |
| N8 | N9 | 1.392716 |
| N8 | C15 | 1.361582 |
| N8 | C13 | 1.464310 |
| N9 | C16 | 1.345970 |
| N9 | C14 | 1.459174 |
| N10 | C15 | 1.267891 |
| N10 | C17 | 1.382355 |
| C11 | H26 | 1.093276 |
| C11 | H27 | 1.090869 |
| C11 | C13 | 1.515884 |
| C11 | C12 | 1.520634 |
| C12 | H29 | 1.090646 |
| C12 | H28 | 1.093228 |
| C12 | C14 | 1.516546 |
| C13 | H30 | 1.086274 |
| C13 | H31 | 1.094863 |
| C14 | H33 | 1.093933 |
| C14 | H32 | 1.086900 |
| C17 | C18 | 1.391584 |
| C17 | C19 | 1.394675 |
| C18 | H34 | 1.083332 |
| C18 | C20 | 1.393082 |
| C19 | C21 | 1.374916 |
| C20 | C22 | 1.391971 |
| C21 | C22 | 1.387944 |
| C21 | H35 | 1.082120 |
| C23 | H36 | 1.090968 |
| C23 | C24 | 1.502838 |
| C23 | H37 | 1.088349 |
| C25 | H38 | 1.086574 |
| C25 | H40 | 1.090217 |
| C25 | H39 | 1.089873 |
Solvation input
| CPCM Dielectric | -0.03456886Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2327.14334399 | Eh |
| Nuclear Repulsion | 2704.75357735 | Eh |
| Electronic Energy | -5031.89692134 | Eh |
| One Electron Energy | -8579.90739005 | Eh |
| Two Electron Energy | 3548.01046870 | Eh |
| Potential Energy | -4647.99270052 | Eh |
| Kinetic Energy | 2320.84935653 | Eh |
| Virial Ratio | 2.00271193 | |
| Dispersion correction | -0.020968331 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.61698 | -21.03688 | 1.58011 |
| y | 1.44803 | -1.52735 | -0.07932 |
| z | -15.10389 | 13.39409 | -1.70980 |
| μ [Debye] | 5.92105 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14334399 | Eh |
| Final Single Point Energy | -2327.16431232 | |
| CPCM Dielectric | -0.03456886 | Eh |
| Nuclear Repulsion | 2704.75357735 | Eh |
| Dispersion correction | -0.020968331 | Eh |
Report data
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