GENERAL INFO
| Title: | fluthiacet-methyl_CONF113_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363670 |
| 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 | 1.724403 |
| S2 | C16 | 1.782583 |
| S2 | C15 | 1.764598 |
| S3 | C23 | 1.824007 |
| S3 | C20 | 1.768751 |
| F4 | C19 | 1.337060 |
| O5 | C16 | 1.205686 |
| O6 | C24 | 1.321706 |
| O6 | C25 | 1.427488 |
| O7 | C24 | 1.205441 |
| N8 | N9 | 1.391204 |
| N8 | C15 | 1.360748 |
| N8 | C13 | 1.461877 |
| N9 | C14 | 1.459297 |
| N9 | C16 | 1.347021 |
| N10 | C15 | 1.268762 |
| N10 | C17 | 1.383105 |
| C11 | H26 | 1.092971 |
| C11 | H27 | 1.090157 |
| C11 | C13 | 1.516624 |
| C11 | C12 | 1.520766 |
| C12 | H29 | 1.090197 |
| C12 | C14 | 1.516239 |
| C12 | H28 | 1.092727 |
| C13 | H30 | 1.086133 |
| C13 | H31 | 1.095024 |
| C14 | H32 | 1.086816 |
| C14 | H33 | 1.093930 |
| C17 | C18 | 1.391730 |
| C17 | C19 | 1.394722 |
| C18 | H34 | 1.082597 |
| C18 | C20 | 1.389671 |
| C19 | C21 | 1.377052 |
| C20 | C22 | 1.394262 |
| C21 | H35 | 1.082170 |
| C21 | C22 | 1.384805 |
| C23 | C24 | 1.502642 |
| C23 | H37 | 1.088442 |
| C23 | H36 | 1.091038 |
| C25 | H39 | 1.089423 |
| C25 | H38 | 1.086438 |
| C25 | H40 | 1.089732 |
Solvation input
| CPCM Dielectric | -0.03396121Eh |
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 | -2327.14248436 | Eh |
| Nuclear Repulsion | 2723.79910681 | Eh |
| Electronic Energy | -5050.94159118 | Eh |
| One Electron Energy | -8618.30189985 | Eh |
| Two Electron Energy | 3567.36030867 | Eh |
| Potential Energy | -4648.02164425 | Eh |
| Kinetic Energy | 2320.87915989 | Eh |
| Virial Ratio | 2.00269869 | |
| Dispersion correction | -0.021030000 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.52559 | -22.17791 | 1.34769 |
| y | 2.02906 | -2.79304 | -0.76398 |
| z | 13.03529 | -11.12876 | 1.90653 |
| μ [Debye] | 6.24412 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14248436 | Eh |
| Final Single Point Energy | -2327.16351436 | |
| CPCM Dielectric | -0.03396121 | Eh |
| Nuclear Repulsion | 2723.79910681 | Eh |
| Dispersion correction | -0.021030000 | Eh |
Report data
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