GENERAL INFO
| Title: | fluthiacet-methyl_CONF145_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363653 |
| 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 | 1.727855 |
| S2 | C16 | 1.782418 |
| S2 | C15 | 1.763907 |
| S3 | C20 | 1.761763 |
| S3 | C23 | 1.796317 |
| F4 | C19 | 1.340360 |
| O5 | C16 | 1.206323 |
| O6 | C24 | 1.322295 |
| O6 | C25 | 1.430104 |
| O7 | C24 | 1.201481 |
| N8 | N9 | 1.392663 |
| N8 | C15 | 1.362531 |
| N8 | C13 | 1.463150 |
| N9 | C14 | 1.459348 |
| N9 | C16 | 1.346252 |
| N10 | C15 | 1.267934 |
| N10 | C17 | 1.384137 |
| C11 | H26 | 1.093203 |
| C11 | H27 | 1.090657 |
| C11 | C12 | 1.520392 |
| C11 | C13 | 1.516389 |
| C12 | H29 | 1.090569 |
| C12 | H28 | 1.093112 |
| C12 | C14 | 1.516742 |
| C13 | H31 | 1.095051 |
| C13 | H30 | 1.086455 |
| C14 | H33 | 1.093977 |
| C14 | H32 | 1.087033 |
| C17 | C19 | 1.391941 |
| C17 | C18 | 1.393738 |
| C18 | C20 | 1.388743 |
| C18 | H34 | 1.081071 |
| C19 | C21 | 1.377824 |
| C20 | C22 | 1.395932 |
| C21 | C22 | 1.382799 |
| C21 | H35 | 1.082230 |
| C23 | H36 | 1.090160 |
| C23 | C24 | 1.513115 |
| C23 | H37 | 1.095073 |
| C25 | H38 | 1.086456 |
| C25 | H39 | 1.090157 |
| C25 | H40 | 1.090032 |
Solvation input
| CPCM Dielectric | -0.03757549Eh |
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 | -2327.14392990 | Eh |
| Nuclear Repulsion | 2716.53546311 | Eh |
| Electronic Energy | -5043.67939301 | Eh |
| One Electron Energy | -8602.96401761 | Eh |
| Two Electron Energy | 3559.28462459 | Eh |
| Potential Energy | -4647.99786853 | Eh |
| Kinetic Energy | 2320.85393863 | Eh |
| Virial Ratio | 2.00271021 | |
| Dispersion correction | -0.019969094 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.54835 | -29.65585 | 2.89250 |
| y | 28.42993 | -25.36806 | 3.06187 |
| z | 2.91505 | -2.83469 | 0.08036 |
| μ [Debye] | 10.70820 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.1439299 | Eh |
| Final Single Point Energy | -2327.16389899 | |
| CPCM Dielectric | -0.03757549 | Eh |
| Nuclear Repulsion | 2716.53546311 | Eh |
| Dispersion correction | -0.019969094 | Eh |
Report data
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