GENERAL INFO
| Title: | /Principal_dataset/3e 3e-f-anion_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328803 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C16H12N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.748037 |
| S2 | C20 | 1.747937 |
| C3 | H38 | 1.094018 |
| C3 | H36 | 1.093961 |
| C3 | H37 | 1.091496 |
| C3 | C11 | 1.497208 |
| N4 | H27 | 1.007122 |
| N4 | H28 | 1.018644 |
| N4 | C23 | 1.371267 |
| N5 | H29 | 1.025172 |
| N5 | C17 | 1.361570 |
| N5 | H30 | 1.006793 |
| O6 | C26 | 1.284788 |
| O7 | C16 | 1.287842 |
| C8 | H31 | 1.095262 |
| C8 | C15 | 1.511790 |
| C8 | C25 | 1.517864 |
| C8 | C12 | 1.518431 |
| C9 | C11 | 1.395860 |
| C9 | C10 | 1.383014 |
| C9 | H32 | 1.086366 |
| C10 | H33 | 1.085535 |
| C10 | C12 | 1.395782 |
| C11 | C13 | 1.388743 |
| C12 | C14 | 1.387938 |
| C13 | C14 | 1.391333 |
| C13 | H34 | 1.086067 |
| C14 | H35 | 1.084331 |
| C15 | C16 | 1.418619 |
| C15 | C17 | 1.393532 |
| C16 | N18 | 1.358375 |
| C17 | N19 | 1.346644 |
| N18 | C20 | 1.338188 |
| N19 | C20 | 1.342325 |
| N21 | C22 | 1.343353 |
| N21 | C23 | 1.343382 |
| C22 | N24 | 1.336873 |
| C23 | C25 | 1.394240 |
| N24 | C26 | 1.359487 |
| C25 | C26 | 1.417845 |
Solvation input
| CPCM Dielectric | -0.91172871Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| C | 1.8500 |
| N | 1.8900 |
| O | 1.5200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1891.81901309 | Eh |
| Nuclear Repulsion | 2541.81461265 | Eh |
| Electronic Energy | -4433.63362574 | Eh |
| One Electron Energy | -7743.81272262 | Eh |
| Two Electron Energy | 3310.17909688 | Eh |
| Potential Energy | -3777.35151503 | Eh |
| Kinetic Energy | 1885.53250194 | Eh |
| Virial Ratio | 2.00333408 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.99631 | -5.41903 | 3.57728 |
| y | 3.19259 | -2.39698 | 0.79560 |
| z | 25.91628 | -15.97110 | 9.94518 |
| μ [Debye] | 26.94024 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1891.81901309 | Eh |
| Final Single Point Energy | -1891.88420785 | |
| CPCM Dielectric | -0.91172871 | Eh |
| Nuclear Repulsion | 2541.81461265 | Eh |
Report data
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