GENERAL INFO
| Title: | fluthiacet-methyl_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363674 |
| 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 | 1.727808 |
| S2 | C16 | 1.779025 |
| S2 | C15 | 1.766213 |
| S3 | C23 | 1.795385 |
| S3 | C20 | 1.762892 |
| F4 | C19 | 1.336640 |
| O5 | C16 | 1.207075 |
| O6 | C24 | 1.322576 |
| O6 | C25 | 1.429153 |
| O7 | C24 | 1.201400 |
| N8 | C13 | 1.464142 |
| N8 | N9 | 1.392312 |
| N8 | C15 | 1.363128 |
| N9 | C14 | 1.459267 |
| N9 | C16 | 1.344912 |
| N10 | C15 | 1.268430 |
| N10 | C17 | 1.381698 |
| C11 | H27 | 1.090585 |
| C11 | H26 | 1.093035 |
| C11 | C12 | 1.520657 |
| C11 | C13 | 1.516462 |
| C12 | H29 | 1.090585 |
| C12 | H28 | 1.093064 |
| C12 | C14 | 1.516286 |
| C13 | H31 | 1.094866 |
| C13 | H30 | 1.086180 |
| C14 | H32 | 1.087061 |
| C14 | H33 | 1.093838 |
| C17 | C18 | 1.395291 |
| C17 | C19 | 1.393599 |
| C18 | H34 | 1.082085 |
| C18 | C20 | 1.392085 |
| C19 | C21 | 1.374576 |
| C20 | C22 | 1.392819 |
| C21 | H35 | 1.082186 |
| C21 | C22 | 1.386000 |
| C23 | C24 | 1.513539 |
| C23 | H36 | 1.090528 |
| C23 | H37 | 1.095345 |
| C25 | H39 | 1.089546 |
| C25 | H40 | 1.090561 |
| C25 | H38 | 1.086256 |
Solvation input
| CPCM Dielectric | -0.03661092Eh |
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 | -2327.14313624 | Eh |
| Nuclear Repulsion | 2791.83991243 | Eh |
| Electronic Energy | -5118.98304867 | Eh |
| One Electron Energy | -8753.75517191 | Eh |
| Two Electron Energy | 3634.77212324 | Eh |
| Potential Energy | -4648.00193687 | Eh |
| Kinetic Energy | 2320.85880063 | Eh |
| Virial Ratio | 2.00270776 | |
| Dispersion correction | -0.021984747 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.38519 | -34.98218 | 3.40302 |
| y | 9.87745 | -9.91683 | -0.03938 |
| z | -4.89130 | 3.35110 | -1.54020 |
| μ [Debye] | 9.49500 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14313624 | Eh |
| Final Single Point Energy | -2327.16512099 | |
| CPCM Dielectric | -0.03661092 | Eh |
| Nuclear Repulsion | 2791.83991243 | Eh |
| Dispersion correction | -0.021984747 | Eh |
Report data
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