GENERAL INFO
| Title: | fluthiacet-methyl_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363638 |
| 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 | 1.724450 |
| S2 | C16 | 1.781404 |
| S2 | C15 | 1.770688 |
| S3 | C20 | 1.768291 |
| S3 | C23 | 1.824543 |
| F4 | C19 | 1.334504 |
| O5 | C16 | 1.206067 |
| O6 | C24 | 1.322041 |
| O6 | C25 | 1.427688 |
| O7 | C24 | 1.205934 |
| N8 | N9 | 1.391216 |
| N8 | C15 | 1.359171 |
| N8 | C13 | 1.461586 |
| N9 | C16 | 1.347032 |
| N9 | C14 | 1.459902 |
| N10 | C15 | 1.268375 |
| N10 | C17 | 1.382483 |
| C11 | H26 | 1.093286 |
| C11 | H27 | 1.090721 |
| C11 | C13 | 1.516383 |
| C11 | C12 | 1.520296 |
| C12 | H28 | 1.093161 |
| C12 | H29 | 1.090575 |
| C12 | C14 | 1.516320 |
| C13 | H30 | 1.086638 |
| C13 | H31 | 1.095011 |
| C14 | H33 | 1.094026 |
| C14 | H32 | 1.087127 |
| C17 | C18 | 1.392227 |
| C17 | C19 | 1.395150 |
| C18 | H34 | 1.082912 |
| C18 | C20 | 1.392129 |
| C19 | C21 | 1.375571 |
| C20 | C22 | 1.392055 |
| C21 | C22 | 1.387818 |
| C21 | H35 | 1.082097 |
| C23 | C24 | 1.502530 |
| C23 | H37 | 1.088591 |
| C23 | H36 | 1.090945 |
| C25 | H40 | 1.090238 |
| C25 | H38 | 1.090203 |
| C25 | H39 | 1.086527 |
Solvation input
| CPCM Dielectric | -0.03480602Eh |
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 | -2327.14295270 | Eh |
| Nuclear Repulsion | 2741.70745626 | Eh |
| Electronic Energy | -5068.85040897 | Eh |
| One Electron Energy | -8653.96100526 | Eh |
| Two Electron Energy | 3585.11059629 | Eh |
| Potential Energy | -4647.99786084 | Eh |
| Kinetic Energy | 2320.85490814 | Eh |
| Virial Ratio | 2.00270937 | |
| Dispersion correction | -0.021552503 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.53753 | -24.76205 | 1.77548 |
| y | 1.59881 | -2.56515 | -0.96635 |
| z | 3.35311 | -2.52885 | 0.82427 |
| μ [Debye] | 5.54879 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2327.1429527 | Eh |
| Final Single Point Energy | -2327.16450521 | |
| CPCM Dielectric | -0.03480602 | Eh |
| Nuclear Repulsion | 2741.70745626 | Eh |
| Dispersion correction | -0.021552503 | Eh |
Report data
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