GENERAL INFO
| Title: | fluthiacet-methyl_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363635 |
| 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 | 1.723780 |
| S2 | C16 | 1.782767 |
| S2 | C15 | 1.769032 |
| S3 | C20 | 1.768049 |
| S3 | C23 | 1.826495 |
| F4 | C19 | 1.334094 |
| O5 | C16 | 1.206298 |
| O6 | C25 | 1.427430 |
| O6 | C24 | 1.323055 |
| O7 | C24 | 1.204819 |
| N8 | C15 | 1.361766 |
| N8 | N9 | 1.392974 |
| N8 | C13 | 1.463881 |
| N9 | C16 | 1.345631 |
| N9 | C14 | 1.459296 |
| N10 | C17 | 1.382463 |
| N10 | C15 | 1.268590 |
| C11 | H27 | 1.093491 |
| C11 | H26 | 1.090905 |
| C11 | C13 | 1.516745 |
| C11 | C12 | 1.520449 |
| C12 | H29 | 1.093343 |
| C12 | H28 | 1.090600 |
| C12 | C14 | 1.516782 |
| C13 | H30 | 1.095187 |
| C13 | H31 | 1.086554 |
| C14 | H33 | 1.087263 |
| C14 | H32 | 1.094101 |
| C17 | C18 | 1.391959 |
| C17 | C19 | 1.395905 |
| C18 | H34 | 1.083367 |
| C18 | C20 | 1.392300 |
| C19 | C21 | 1.374823 |
| C20 | C22 | 1.391229 |
| C21 | C22 | 1.387799 |
| C21 | H35 | 1.082136 |
| C23 | H37 | 1.089185 |
| C23 | H36 | 1.090237 |
| C23 | C24 | 1.504725 |
| C25 | H40 | 1.090175 |
| C25 | H39 | 1.090214 |
| C25 | H38 | 1.086520 |
Solvation input
| CPCM Dielectric | -0.03518418Eh |
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 | -2327.14214904 | Eh |
| Nuclear Repulsion | 2786.54680671 | Eh |
| Electronic Energy | -5113.68895576 | Eh |
| One Electron Energy | -8742.55772076 | Eh |
| Two Electron Energy | 3628.86876500 | Eh |
| Potential Energy | -4647.99463596 | Eh |
| Kinetic Energy | 2320.85248692 | Eh |
| Virial Ratio | 2.00271007 | |
| Dispersion correction | -0.022957720 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.86778 | -29.37890 | 3.48888 |
| y | -0.69959 | -1.07821 | -1.77781 |
| z | -0.83729 | 0.75463 | -0.08266 |
| μ [Debye] | 9.95520 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14214904 | Eh |
| Final Single Point Energy | -2327.16510676 | |
| CPCM Dielectric | -0.03518418 | Eh |
| Nuclear Repulsion | 2786.54680671 | Eh |
| Dispersion correction | -0.022957720 | Eh |
Report data
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