GENERAL INFO
| Title: | fluthiacet-methyl_CONF52_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363627 |
| 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 | 1.723974 |
| S2 | C16 | 1.781093 |
| S2 | C15 | 1.769966 |
| S3 | C23 | 1.821913 |
| S3 | C20 | 1.767023 |
| F4 | C19 | 1.334333 |
| O5 | C16 | 1.205893 |
| O6 | C24 | 1.323286 |
| O6 | C25 | 1.427817 |
| O7 | C24 | 1.205255 |
| N8 | N9 | 1.390514 |
| N8 | C15 | 1.358859 |
| N8 | C13 | 1.460634 |
| N9 | C16 | 1.347038 |
| N9 | C14 | 1.461247 |
| N10 | C15 | 1.268082 |
| N10 | C17 | 1.378852 |
| C11 | C12 | 1.519829 |
| C11 | H27 | 1.093191 |
| C11 | C13 | 1.516011 |
| C11 | H26 | 1.090506 |
| C12 | H28 | 1.090475 |
| C12 | H29 | 1.093062 |
| C12 | C14 | 1.516029 |
| C13 | H30 | 1.094782 |
| C13 | H31 | 1.086390 |
| C14 | H32 | 1.093922 |
| C14 | H33 | 1.087118 |
| C17 | C18 | 1.394506 |
| C17 | C19 | 1.395877 |
| C18 | H34 | 1.082488 |
| C18 | C20 | 1.392843 |
| C19 | C21 | 1.375484 |
| C20 | C22 | 1.392472 |
| C21 | H35 | 1.082275 |
| C21 | C22 | 1.386810 |
| C23 | C24 | 1.503526 |
| C23 | H36 | 1.090267 |
| C23 | H37 | 1.088900 |
| C25 | H39 | 1.088703 |
| C25 | H40 | 1.086553 |
| C25 | H38 | 1.090737 |
Solvation input
| CPCM Dielectric | -0.03372303Eh |
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 | -2327.14131951 | Eh |
| Nuclear Repulsion | 2766.14363324 | Eh |
| Electronic Energy | -5093.28495275 | Eh |
| One Electron Energy | -8701.86241211 | Eh |
| Two Electron Energy | 3608.57745936 | Eh |
| Potential Energy | -4647.99975298 | Eh |
| Kinetic Energy | 2320.85843347 | Eh |
| Virial Ratio | 2.00270714 | |
| Dispersion correction | -0.021868648 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.47105 | -30.41822 | 2.05283 |
| y | 2.29933 | -4.36698 | -2.06764 |
| z | 1.84479 | -1.21969 | 0.62510 |
| μ [Debye] | 7.57440 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14131951 | Eh |
| Final Single Point Energy | -2327.16318816 | |
| CPCM Dielectric | -0.03372303 | Eh |
| Nuclear Repulsion | 2766.14363324 | Eh |
| Dispersion correction | -0.021868648 | Eh |
Report data
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