GENERAL INFO
| Title: | /Principal_dataset/3i 3i-f-cation |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328707 |
| 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 | C21 | 1.609873 |
| S2 | C19 | 1.607804 |
| H3 | C11 | 1.080720 |
| N4 | C22 | 1.331227 |
| N4 | H26 | 1.008700 |
| N4 | H38 | 1.008239 |
| N5 | H37 | 1.020357 |
| N5 | H29 | 1.011118 |
| N5 | C16 | 1.348988 |
| O6 | C25 | 1.308760 |
| O6 | H28 | 0.976038 |
| O7 | C15 | 1.308253 |
| O7 | H27 | 0.964382 |
| C8 | C14 | 1.520612 |
| C8 | C12 | 1.511371 |
| C8 | H30 | 1.100448 |
| C8 | C24 | 1.518285 |
| C9 | C11 | 1.362249 |
| C9 | H31 | 1.081600 |
| C9 | C10 | 1.415960 |
| C10 | H32 | 1.083705 |
| C10 | C12 | 1.372901 |
| C11 | S13 | 1.705222 |
| C12 | S13 | 1.719096 |
| C14 | C16 | 1.402080 |
| C14 | C15 | 1.393736 |
| C15 | N17 | 1.338615 |
| C16 | N18 | 1.342131 |
| N17 | H36 | 1.014988 |
| N17 | C19 | 1.383015 |
| N18 | H35 | 1.013330 |
| N18 | C19 | 1.390909 |
| N20 | C22 | 1.345464 |
| N20 | H34 | 1.013096 |
| N20 | C21 | 1.388801 |
| C21 | N23 | 1.380711 |
| C22 | C24 | 1.413257 |
| N23 | H33 | 1.014160 |
| N23 | C25 | 1.344092 |
| C24 | C25 | 1.388924 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2175.69633862 | Eh |
| Nuclear Repulsion | 2622.52429433 | Eh |
| Electronic Energy | -4798.22063295 | Eh |
| One Electron Energy | -8154.65686687 | Eh |
| Two Electron Energy | 3356.43623392 | Eh |
| Potential Energy | -4345.52243220 | Eh |
| Kinetic Energy | 2169.82609359 | Eh |
| Virial Ratio | 2.00270540 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.47393 | -6.60948 | 0.86445 |
| y | -0.38820 | -0.12332 | -0.51152 |
| z | 9.29948 | -8.00352 | 1.29595 |
| μ [Debye] | 4.16763 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2175.69633862 | Eh |
| Final Single Point Energy | -2175.78976496 | |
| Nuclear Repulsion | 2622.52429433 | Eh |
Report data
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