GENERAL INFO
| Title: | fluthiacet-methyl_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363622 |
| 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 | 1.723005 |
| S2 | C16 | 1.782436 |
| S2 | C15 | 1.769722 |
| S3 | C23 | 1.823897 |
| S3 | C20 | 1.768221 |
| F4 | C19 | 1.334401 |
| O5 | C16 | 1.205900 |
| O6 | C24 | 1.322150 |
| O6 | C25 | 1.428133 |
| O7 | C24 | 1.205010 |
| N8 | N9 | 1.392066 |
| N8 | C15 | 1.358088 |
| N8 | C13 | 1.461390 |
| N9 | C16 | 1.347297 |
| N9 | C14 | 1.460166 |
| N10 | C15 | 1.269572 |
| N10 | C17 | 1.380728 |
| C11 | H27 | 1.090501 |
| C11 | C13 | 1.516338 |
| C11 | C12 | 1.520141 |
| C11 | H26 | 1.093208 |
| C12 | H28 | 1.093147 |
| C12 | C14 | 1.516319 |
| C12 | H29 | 1.090539 |
| C13 | H31 | 1.094837 |
| C13 | H30 | 1.086562 |
| C14 | H33 | 1.094165 |
| C14 | H32 | 1.087012 |
| C17 | C18 | 1.394159 |
| C17 | C19 | 1.394236 |
| C18 | H34 | 1.082865 |
| C18 | C20 | 1.391260 |
| C19 | C21 | 1.376782 |
| C20 | C22 | 1.392241 |
| C21 | C22 | 1.386765 |
| C21 | H35 | 1.082078 |
| C23 | C24 | 1.504974 |
| C23 | H37 | 1.090883 |
| C23 | H36 | 1.088277 |
| C25 | H38 | 1.090444 |
| C25 | H39 | 1.090152 |
| C25 | H40 | 1.086453 |
Solvation input
| CPCM Dielectric | -0.03374520Eh |
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 | -2327.14326167 | Eh |
| Nuclear Repulsion | 2753.80414696 | Eh |
| Electronic Energy | -5080.94740863 | Eh |
| One Electron Energy | -8677.35555277 | Eh |
| Two Electron Energy | 3596.40814414 | Eh |
| Potential Energy | -4648.00091903 | Eh |
| Kinetic Energy | 2320.85765735 | Eh |
| Virial Ratio | 2.00270831 | |
| Dispersion correction | -0.021883644 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.91345 | -27.54885 | 1.36460 |
| y | 2.72760 | -4.02073 | -1.29313 |
| z | -20.57914 | 18.06286 | -2.51628 |
| μ [Debye] | 7.98383 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14326167 | Eh |
| Final Single Point Energy | -2327.16514532 | |
| CPCM Dielectric | -0.0337452 | Eh |
| Nuclear Repulsion | 2753.80414696 | Eh |
| Dispersion correction | -0.021883644 | Eh |
Report data
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