GENERAL INFO
| Title: | /Principal_dataset/3c 3c-f-anion_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328857 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H9FN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.747777 |
| S2 | C20 | 1.747746 |
| F3 | C11 | 1.352816 |
| N4 | C23 | 1.371074 |
| N4 | H27 | 1.007125 |
| N4 | H28 | 1.018504 |
| N5 | H29 | 1.025284 |
| N5 | C17 | 1.361579 |
| N5 | H30 | 1.006806 |
| O6 | C26 | 1.284782 |
| O7 | C16 | 1.287538 |
| C8 | C15 | 1.511727 |
| C8 | H31 | 1.095255 |
| C8 | C25 | 1.517735 |
| C8 | C12 | 1.518731 |
| C9 | C10 | 1.384968 |
| C9 | H32 | 1.083800 |
| C9 | C11 | 1.380691 |
| C10 | C12 | 1.394720 |
| C10 | H33 | 1.084788 |
| C11 | C13 | 1.376399 |
| C12 | C14 | 1.389588 |
| C13 | C14 | 1.390421 |
| C13 | H34 | 1.083762 |
| C14 | H35 | 1.083595 |
| C15 | C16 | 1.418851 |
| C15 | C17 | 1.393593 |
| C16 | N18 | 1.358224 |
| C17 | N19 | 1.346380 |
| N18 | C20 | 1.338364 |
| N19 | C20 | 1.342431 |
| N21 | C23 | 1.343248 |
| N21 | C22 | 1.343488 |
| C22 | N24 | 1.337050 |
| C23 | C25 | 1.394199 |
| N24 | C26 | 1.359258 |
| C25 | C26 | 1.417940 |
Solvation input
| CPCM Dielectric | -0.91896406Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1951.64639339 | Eh |
| Nuclear Repulsion | 2561.11846356 | Eh |
| Electronic Energy | -4512.76485695 | Eh |
| One Electron Energy | -7868.38093539 | Eh |
| Two Electron Energy | 3355.61607844 | Eh |
| Potential Energy | -3897.99762641 | Eh |
| Kinetic Energy | 1946.35123303 | Eh |
| Virial Ratio | 2.00272056 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.89020 | 2.42644 | 3.31664 |
| y | -2.07870 | 2.62204 | 0.54334 |
| z | 3.54541 | 5.80697 | 9.35237 |
| μ [Debye] | 25.26017 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1951.64639339 | Eh |
| Final Single Point Energy | -1951.79405995 | |
| CPCM Dielectric | -0.91896406 | Eh |
| Nuclear Repulsion | 2561.11846356 | Eh |
Report data
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