GENERAL INFO
| Title: | fluthiacet-methyl_CONF4_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363567 |
| 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 | 1.728217 |
| S2 | C16 | 1.776504 |
| S2 | C15 | 1.766755 |
| S3 | C23 | 1.795952 |
| S3 | C20 | 1.760045 |
| F4 | C19 | 1.337339 |
| O5 | C16 | 1.210117 |
| O6 | C24 | 1.314927 |
| O6 | C25 | 1.431430 |
| O7 | C24 | 1.207917 |
| N8 | C15 | 1.358565 |
| N8 | C13 | 1.463039 |
| N8 | N9 | 1.394251 |
| N9 | C14 | 1.462527 |
| N9 | C16 | 1.345610 |
| N10 | C15 | 1.272501 |
| N10 | C17 | 1.387064 |
| C11 | C13 | 1.515268 |
| C11 | H27 | 1.089999 |
| C11 | H26 | 1.092723 |
| C11 | C12 | 1.519521 |
| C12 | H29 | 1.090089 |
| C12 | H28 | 1.092616 |
| C12 | C14 | 1.515852 |
| C13 | H31 | 1.093830 |
| C13 | H30 | 1.085835 |
| C14 | H32 | 1.086585 |
| C14 | H33 | 1.092882 |
| C17 | C18 | 1.394216 |
| C17 | C19 | 1.390556 |
| C18 | H34 | 1.081288 |
| C18 | C20 | 1.391052 |
| C19 | C21 | 1.375887 |
| C20 | C22 | 1.394148 |
| C21 | C22 | 1.384356 |
| C21 | H35 | 1.081990 |
| C23 | C24 | 1.511439 |
| C23 | H37 | 1.091170 |
| C23 | H36 | 1.094623 |
| C25 | H40 | 1.089573 |
| C25 | H39 | 1.086204 |
| C25 | H38 | 1.090233 |
Solvation input
| CPCM Dielectric | -0.04238149Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2327.13633103 | Eh |
| Nuclear Repulsion | 2795.02184895 | Eh |
| Electronic Energy | -5122.15817997 | Eh |
| One Electron Energy | -8759.74245956 | Eh |
| Two Electron Energy | 3637.58427959 | Eh |
| Potential Energy | -4647.98027239 | Eh |
| Kinetic Energy | 2320.84394136 | Eh |
| Virial Ratio | 2.00271125 | |
| Dispersion correction | -0.021986848 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.45132 | -33.26062 | 2.19070 |
| y | 9.33951 | -10.09081 | -0.75130 |
| z | 8.13362 | -7.28150 | 0.85212 |
| μ [Debye] | 6.27249 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13633103 | Eh |
| Final Single Point Energy | -2327.15831787 | |
| CPCM Dielectric | -0.04238149 | Eh |
| Nuclear Repulsion | 2795.02184895 | Eh |
| Dispersion correction | -0.021986848 | Eh |
Report data
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