GENERAL INFO
| Title: | fluthiacet-methyl_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363614 |
| 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 | 1.723489 |
| S2 | C16 | 1.783817 |
| S2 | C15 | 1.764960 |
| S3 | C20 | 1.766397 |
| S3 | C23 | 1.821591 |
| F4 | C19 | 1.336883 |
| O5 | C16 | 1.205775 |
| O6 | C25 | 1.428046 |
| O6 | C24 | 1.321280 |
| O7 | C24 | 1.205198 |
| N8 | N9 | 1.391287 |
| N8 | C15 | 1.360885 |
| N8 | C13 | 1.463131 |
| N9 | C16 | 1.346794 |
| N9 | C14 | 1.460299 |
| N10 | C15 | 1.267289 |
| N10 | C17 | 1.385740 |
| C11 | H26 | 1.093211 |
| C11 | H27 | 1.090588 |
| C11 | C13 | 1.516893 |
| C11 | C12 | 1.520695 |
| C12 | H29 | 1.090916 |
| C12 | H28 | 1.093334 |
| C12 | C14 | 1.517586 |
| C13 | H30 | 1.086539 |
| C13 | H31 | 1.094764 |
| C14 | H33 | 1.094339 |
| C14 | H32 | 1.087135 |
| C17 | C18 | 1.392373 |
| C17 | C19 | 1.393254 |
| C18 | H34 | 1.082280 |
| C18 | C20 | 1.390695 |
| C19 | C21 | 1.378268 |
| C20 | C22 | 1.394538 |
| C21 | C22 | 1.384675 |
| C21 | H35 | 1.082210 |
| C23 | H37 | 1.087360 |
| C23 | H36 | 1.092763 |
| C23 | C24 | 1.505081 |
| C25 | H40 | 1.090746 |
| C25 | H39 | 1.090653 |
| C25 | H38 | 1.086938 |
Solvation input
| CPCM Dielectric | -0.03337733Eh |
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 | -2327.14210976 | Eh |
| Nuclear Repulsion | 2769.21797807 | Eh |
| Electronic Energy | -5096.36008783 | Eh |
| One Electron Energy | -8708.34547532 | Eh |
| Two Electron Energy | 3611.98538749 | Eh |
| Potential Energy | -4647.98955884 | Eh |
| Kinetic Energy | 2320.84744908 | Eh |
| Virial Ratio | 2.00271223 | |
| Dispersion correction | -0.022121276 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.66466 | -30.09802 | 2.56664 |
| y | 6.98049 | -7.31312 | -0.33263 |
| z | -11.55151 | 9.46694 | -2.08457 |
| μ [Debye] | 8.44693 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.14210976 | Eh |
| Final Single Point Energy | -2327.16423104 | |
| CPCM Dielectric | -0.03337733 | Eh |
| Nuclear Repulsion | 2769.21797807 | Eh |
| Dispersion correction | -0.022121276 | Eh |
Report data
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