GENERAL INFO
| Title: | /Principal_dataset/3j 3j-f-anion_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328686 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H8N6O2S3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C20 | 1.748194 |
| S2 | C18 | 1.747821 |
| N3 | C21 | 1.370040 |
| N3 | H26 | 1.017974 |
| N3 | H25 | 1.006934 |
| N4 | H27 | 1.023738 |
| N4 | C15 | 1.360586 |
| N4 | H28 | 1.006324 |
| O5 | C24 | 1.284734 |
| O6 | C14 | 1.287672 |
| C7 | H29 | 1.095584 |
| C7 | C13 | 1.511589 |
| C7 | C23 | 1.517067 |
| C7 | C11 | 1.508433 |
| C8 | C9 | 1.360873 |
| C8 | H30 | 1.080749 |
| C8 | S10 | 1.709204 |
| C9 | C11 | 1.426219 |
| C9 | H31 | 1.083399 |
| S10 | C12 | 1.711569 |
| C11 | C12 | 1.364325 |
| C12 | H32 | 1.079974 |
| C13 | C14 | 1.418277 |
| C13 | C15 | 1.393655 |
| C14 | N16 | 1.358333 |
| C15 | N17 | 1.346733 |
| N16 | C18 | 1.338420 |
| N17 | C18 | 1.342356 |
| N19 | C21 | 1.343071 |
| N19 | C20 | 1.343447 |
| C20 | N22 | 1.337576 |
| C21 | C23 | 1.394455 |
| N22 | C24 | 1.359930 |
| C23 | C24 | 1.417609 |
Solvation input
| CPCM Dielectric | -0.91340573Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2173.17615430 | Eh |
| Nuclear Repulsion | 2412.72133062 | Eh |
| Electronic Energy | -4585.89748492 | Eh |
| One Electron Energy | -7879.05846540 | Eh |
| Two Electron Energy | 3293.16098048 | Eh |
| Potential Energy | -4339.44906882 | Eh |
| Kinetic Energy | 2166.27291452 | Eh |
| Virial Ratio | 2.00318669 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.71198 | -0.57386 | 3.13812 |
| y | -1.40495 | 2.39979 | 0.99484 |
| z | 6.13761 | 1.96636 | 8.10397 |
| μ [Debye] | 22.23336 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2173.1761543 | Eh |
| Final Single Point Energy | -2173.30841659 | |
| CPCM Dielectric | -0.91340573 | Eh |
| Nuclear Repulsion | 2412.72133062 | Eh |
Report data
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