GENERAL INFO
| Title: | /Principal_dataset/3j 3j-f-cation_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328692 |
| 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 | 1.648172 |
| S2 | C18 | 1.648774 |
| N3 | H25 | 1.025012 |
| N3 | C21 | 1.441208 |
| N3 | H37 | 1.028555 |
| N3 | H26 | 1.064135 |
| N4 | H27 | 1.071219 |
| N4 | H36 | 1.028532 |
| N4 | H28 | 1.026029 |
| N4 | C15 | 1.436610 |
| O5 | C24 | 1.231005 |
| O6 | C14 | 1.231363 |
| C7 | H29 | 1.092679 |
| C7 | C13 | 1.507386 |
| C7 | C11 | 1.511383 |
| C7 | C23 | 1.504696 |
| C8 | C9 | 1.362283 |
| C8 | H30 | 1.080796 |
| C8 | S10 | 1.702610 |
| C9 | C11 | 1.420013 |
| C9 | H31 | 1.082365 |
| S10 | C12 | 1.702756 |
| C11 | C12 | 1.368827 |
| C12 | H38 | 1.081815 |
| C13 | C14 | 1.447557 |
| C13 | C15 | 1.349137 |
| C14 | N16 | 1.369277 |
| C15 | N17 | 1.351509 |
| N16 | H35 | 1.014612 |
| N16 | C18 | 1.359313 |
| N17 | H34 | 1.015762 |
| N17 | C18 | 1.360781 |
| N19 | C20 | 1.362331 |
| N19 | H33 | 1.015634 |
| N19 | C21 | 1.349710 |
| C20 | N22 | 1.359690 |
| C21 | C23 | 1.349515 |
| N22 | H32 | 1.014648 |
| N22 | C24 | 1.370155 |
| C23 | C24 | 1.443683 |
Solvation input
| CPCM Dielectric | -0.37231894Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2176.03453367 | Eh |
| Nuclear Repulsion | 2600.03077999 | Eh |
| Electronic Energy | -4776.06531366 | Eh |
| One Electron Energy | -8105.89433515 | Eh |
| Two Electron Energy | 3329.82902149 | Eh |
| Potential Energy | -4345.69465691 | Eh |
| Kinetic Energy | 2169.66012324 | Eh |
| Virial Ratio | 2.00293798 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.79369 | -2.43167 | 0.36202 |
| y | -2.70765 | 0.81687 | -1.89079 |
| z | 4.61731 | -3.49177 | 1.12554 |
| μ [Debye] | 5.66824 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2176.03453367 | Eh |
| Final Single Point Energy | -2176.09005338 | |
| CPCM Dielectric | -0.37231894 | Eh |
| Nuclear Repulsion | 2600.03077999 | Eh |
Report data
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