GENERAL INFO
| Title: | /Principal_dataset/3l 3l-f-anion_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328641 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C14H8N6O4S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.746256 |
| S2 | C19 | 1.745228 |
| C3 | H34 | 1.103823 |
| C3 | C11 | 1.421470 |
| C3 | O33 | 1.229580 |
| N4 | H26 | 1.007531 |
| N4 | C22 | 1.370070 |
| N4 | H27 | 1.021839 |
| N5 | C16 | 1.364017 |
| N5 | H29 | 1.007580 |
| N5 | H28 | 1.027436 |
| O6 | C25 | 1.282279 |
| O7 | C15 | 1.285835 |
| C8 | H30 | 1.099159 |
| C8 | C14 | 1.512404 |
| C8 | C24 | 1.514268 |
| C8 | C12 | 1.489757 |
| C9 | C10 | 1.400606 |
| C9 | C11 | 1.373200 |
| C9 | H31 | 1.079661 |
| C10 | H32 | 1.078091 |
| C10 | C12 | 1.375371 |
| C11 | O13 | 1.373326 |
| C12 | O13 | 1.339486 |
| C14 | C15 | 1.417757 |
| C14 | C16 | 1.392147 |
| C15 | N17 | 1.357661 |
| C16 | N18 | 1.344439 |
| N17 | C19 | 1.339274 |
| N18 | C19 | 1.343272 |
| N20 | C21 | 1.344336 |
| N20 | C22 | 1.342221 |
| C21 | N23 | 1.337985 |
| C22 | C24 | 1.394772 |
| N23 | C25 | 1.358587 |
| C24 | C25 | 1.418976 |
Solvation input
| CPCM Dielectric | -0.89766437Eh |
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 | -1963.57758607 | Eh |
| Nuclear Repulsion | 2556.33696117 | Eh |
| Electronic Energy | -4519.91454724 | Eh |
| One Electron Energy | -7873.64239214 | Eh |
| Two Electron Energy | 3353.72784490 | Eh |
| Potential Energy | -3920.97236304 | Eh |
| Kinetic Energy | 1957.39477697 | Eh |
| Virial Ratio | 2.00315869 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.97196 | -0.91411 | 3.05785 |
| y | -0.61005 | 0.95784 | 0.34779 |
| z | 7.10209 | 0.29841 | 7.40050 |
| μ [Debye] | 20.37228 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1963.57758607 | Eh |
| Final Single Point Energy | -1963.66405088 | |
| CPCM Dielectric | -0.89766437 | Eh |
| Nuclear Repulsion | 2556.33696117 | Eh |
Report data
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