GENERAL INFO
| Title: | fluthiacet-methyl_CONF146_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363652 |
| 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 | 1.728012 |
| S2 | C16 | 1.782957 |
| S2 | C15 | 1.764189 |
| S3 | C20 | 1.761969 |
| S3 | C23 | 1.796082 |
| F4 | C19 | 1.340270 |
| O5 | C16 | 1.206400 |
| O6 | C24 | 1.322762 |
| O6 | C25 | 1.430239 |
| O7 | C24 | 1.201639 |
| N8 | N9 | 1.391651 |
| N8 | C15 | 1.363064 |
| N8 | C13 | 1.463062 |
| N9 | C14 | 1.458812 |
| N9 | C16 | 1.345502 |
| N10 | C15 | 1.268043 |
| N10 | C17 | 1.381716 |
| C11 | H26 | 1.093136 |
| C11 | H27 | 1.090612 |
| C11 | C12 | 1.520402 |
| C11 | C13 | 1.516497 |
| C12 | H29 | 1.090371 |
| C12 | H28 | 1.092934 |
| C12 | C14 | 1.516489 |
| C13 | H31 | 1.095078 |
| C13 | H30 | 1.086306 |
| C14 | H33 | 1.094044 |
| C14 | H32 | 1.086947 |
| C17 | C19 | 1.391958 |
| C17 | C18 | 1.394990 |
| C18 | C20 | 1.388690 |
| C18 | H34 | 1.080851 |
| C19 | C21 | 1.377410 |
| C20 | C22 | 1.396640 |
| C21 | C22 | 1.382469 |
| C21 | H35 | 1.082247 |
| C23 | H36 | 1.090047 |
| C23 | C24 | 1.512807 |
| C23 | H37 | 1.095094 |
| C25 | H40 | 1.086298 |
| C25 | H38 | 1.090135 |
| C25 | H39 | 1.089756 |
Solvation input
| CPCM Dielectric | -0.03735896Eh |
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 | -2327.14367705 | Eh |
| Nuclear Repulsion | 2711.55468420 | Eh |
| Electronic Energy | -5038.69836125 | Eh |
| One Electron Energy | -8592.93929105 | Eh |
| Two Electron Energy | 3554.24092980 | Eh |
| Potential Energy | -4647.99846908 | Eh |
| Kinetic Energy | 2320.85479203 | Eh |
| Virial Ratio | 2.00270973 | |
| Dispersion correction | -0.019846046 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.56557 | -29.70948 | 2.85609 |
| y | 28.31760 | -25.33641 | 2.98119 |
| z | 4.58802 | -4.35762 | 0.23040 |
| μ [Debye] | 10.51022 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14367705 | Eh |
| Final Single Point Energy | -2327.1635231 | |
| CPCM Dielectric | -0.03735896 | Eh |
| Nuclear Repulsion | 2711.5546842 | Eh |
| Dispersion correction | -0.019846046 | Eh |
Report data
This HTML file
