GENERAL INFO
| Title: | fluthiacet-methyl_CONF96_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363539 |
| 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 | 1.723778 |
| S2 | C15 | 1.761748 |
| S2 | C16 | 1.779521 |
| S3 | C23 | 1.824309 |
| S3 | C20 | 1.768563 |
| F4 | C19 | 1.337242 |
| O5 | C16 | 1.209837 |
| O6 | C24 | 1.322161 |
| O6 | C25 | 1.430014 |
| O7 | C24 | 1.208308 |
| N8 | C13 | 1.465997 |
| N8 | C15 | 1.363161 |
| N8 | N9 | 1.394046 |
| N9 | C14 | 1.460310 |
| N9 | C16 | 1.343106 |
| N10 | C15 | 1.272283 |
| N10 | C17 | 1.385463 |
| C11 | C12 | 1.519612 |
| C11 | H27 | 1.090158 |
| C11 | C13 | 1.515418 |
| C11 | H26 | 1.092693 |
| C12 | H29 | 1.090113 |
| C12 | H28 | 1.092612 |
| C12 | C14 | 1.515488 |
| C13 | H30 | 1.085459 |
| C13 | H31 | 1.094099 |
| C14 | H32 | 1.086572 |
| C14 | H33 | 1.092998 |
| C17 | C18 | 1.391675 |
| C17 | C19 | 1.394818 |
| C18 | H34 | 1.082247 |
| C18 | C20 | 1.389521 |
| C19 | C21 | 1.377327 |
| C20 | C22 | 1.394178 |
| C21 | C22 | 1.385125 |
| C21 | H35 | 1.081901 |
| C23 | H37 | 1.090383 |
| C23 | H36 | 1.088310 |
| C23 | C24 | 1.501225 |
| C25 | H39 | 1.085827 |
| C25 | H40 | 1.089671 |
| C25 | H38 | 1.089730 |
Solvation input
| CPCM Dielectric | -0.04157413Eh |
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 | -2327.13629681 | Eh |
| Nuclear Repulsion | 2706.27837472 | Eh |
| Electronic Energy | -5033.41467153 | Eh |
| One Electron Energy | -8583.25880455 | Eh |
| Two Electron Energy | 3549.84413302 | Eh |
| Potential Energy | -4647.98926719 | Eh |
| Kinetic Energy | 2320.85297038 | Eh |
| Virial Ratio | 2.00270733 | |
| Dispersion correction | -0.020982343 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.37882 | -21.72815 | 1.65067 |
| y | 14.86726 | -12.88513 | 1.98212 |
| z | -9.56054 | 8.30053 | -1.26001 |
| μ [Debye] | 7.29684 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.13629681 | Eh |
| Final Single Point Energy | -2327.15727915 | |
| CPCM Dielectric | -0.04157413 | Eh |
| Nuclear Repulsion | 2706.27837472 | Eh |
| Dispersion correction | -0.020982343 | Eh |
Report data
This HTML file
