GENERAL INFO
| Title: | /Principal_dataset/3c 3c-f-cation_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328865 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H15FN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.647771 |
| S2 | C20 | 1.648849 |
| F3 | C11 | 1.343325 |
| N4 | C23 | 1.440907 |
| N4 | H41 | 1.028492 |
| N4 | H27 | 1.025213 |
| N4 | H28 | 1.063120 |
| N5 | H29 | 1.071332 |
| N5 | H40 | 1.028373 |
| N5 | H30 | 1.025738 |
| N5 | C17 | 1.437147 |
| O6 | C26 | 1.231046 |
| O7 | C16 | 1.231139 |
| C8 | C15 | 1.508382 |
| C8 | H31 | 1.092366 |
| C8 | C12 | 1.518556 |
| C8 | C25 | 1.504507 |
| C9 | C10 | 1.386549 |
| C9 | H32 | 1.083334 |
| C9 | C11 | 1.377896 |
| C10 | H33 | 1.083133 |
| C10 | C12 | 1.388927 |
| C11 | C13 | 1.380075 |
| C12 | C14 | 1.393644 |
| C13 | C14 | 1.384870 |
| C13 | H34 | 1.083266 |
| C14 | H35 | 1.085110 |
| C15 | C16 | 1.447735 |
| C15 | C17 | 1.348833 |
| C16 | N18 | 1.369614 |
| C17 | N19 | 1.351589 |
| N18 | C20 | 1.359408 |
| N18 | H39 | 1.014603 |
| N19 | C20 | 1.360881 |
| N19 | H38 | 1.015705 |
| N21 | C23 | 1.349051 |
| N21 | H37 | 1.015566 |
| N21 | C22 | 1.362573 |
| C22 | N24 | 1.359406 |
| C23 | C25 | 1.350065 |
| N24 | H36 | 1.014670 |
| N24 | C26 | 1.370296 |
| C25 | C26 | 1.444449 |
Solvation input
| CPCM Dielectric | -0.36481323Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1954.43391793 | Eh |
| Nuclear Repulsion | 2737.38634772 | Eh |
| Electronic Energy | -4691.82026565 | Eh |
| One Electron Energy | -8070.74454277 | Eh |
| Two Electron Energy | 3378.92427712 | Eh |
| Potential Energy | -3903.44252065 | Eh |
| Kinetic Energy | 1949.00860271 | Eh |
| Virial Ratio | 2.00278363 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.52136 | 0.30431 | -0.21705 |
| y | -4.15766 | 1.83377 | -2.32388 |
| z | 1.48617 | -1.28807 | 0.19810 |
| μ [Debye] | 5.95388 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1954.43391793 | Eh |
| Final Single Point Energy | -1954.5762196 | |
| CPCM Dielectric | -0.36481323 | Eh |
| Nuclear Repulsion | 2737.38634772 | Eh |
Report data
This HTML file
