GENERAL INFO
| Title: | /Principal_dataset/3j 3j-f-cation |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328681 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H14N6O2S3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C20 | 1.610090 |
| S2 | C18 | 1.608322 |
| N3 | C21 | 1.330863 |
| N3 | H25 | 1.008658 |
| N3 | H37 | 1.008107 |
| N4 | H36 | 1.019271 |
| N4 | H28 | 1.010789 |
| N4 | C15 | 1.346810 |
| O5 | C24 | 1.310253 |
| O5 | H27 | 0.973687 |
| O6 | C14 | 1.309123 |
| O6 | H26 | 0.964412 |
| C7 | C11 | 1.518382 |
| C7 | C13 | 1.520799 |
| C7 | H29 | 1.099496 |
| C7 | C23 | 1.518015 |
| C8 | C9 | 1.368208 |
| C8 | H30 | 1.080442 |
| C8 | S10 | 1.696586 |
| C9 | C11 | 1.422436 |
| C9 | H31 | 1.083020 |
| S10 | C12 | 1.695409 |
| C11 | C12 | 1.374057 |
| C12 | H38 | 1.081309 |
| C13 | C15 | 1.402768 |
| C13 | C14 | 1.392556 |
| C14 | N16 | 1.339128 |
| C15 | N17 | 1.343580 |
| N16 | H35 | 1.014857 |
| N16 | C18 | 1.382470 |
| N17 | H34 | 1.013238 |
| N17 | C18 | 1.390456 |
| N19 | C21 | 1.345781 |
| N19 | H33 | 1.013094 |
| N19 | C20 | 1.388851 |
| C20 | N22 | 1.380831 |
| C21 | C23 | 1.413075 |
| N22 | H32 | 1.014122 |
| N22 | C24 | 1.344129 |
| C23 | C24 | 1.387905 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2175.69618812 | Eh |
| Nuclear Repulsion | 2600.03077999 | Eh |
| Electronic Energy | -4775.72696811 | Eh |
| One Electron Energy | -8109.76091494 | Eh |
| Two Electron Energy | 3334.03394682 | Eh |
| Potential Energy | -4345.51472159 | Eh |
| Kinetic Energy | 2169.81853347 | Eh |
| Virial Ratio | 2.00270882 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.73682 | -4.16307 | 0.57376 |
| y | -1.70740 | 1.01209 | -0.69531 |
| z | 6.65229 | -5.49390 | 1.15840 |
| μ [Debye] | 3.73094 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2175.69618812 | Eh |
| Final Single Point Energy | -2175.78990069 | |
| Nuclear Repulsion | 2600.03077999 | Eh |
Report data
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