GENERAL INFO
| Title: | /Principal_dataset/3k 3k-f-anion_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328659 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H8N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.758776 |
| S2 | C19 | 1.757870 |
| H3 | C11 | 1.079035 |
| N4 | H26 | 1.009339 |
| N4 | C22 | 1.377924 |
| N4 | H27 | 1.030503 |
| N5 | H29 | 1.009676 |
| N5 | C16 | 1.372072 |
| N5 | H28 | 1.034365 |
| O6 | C25 | 1.263616 |
| O7 | C15 | 1.268380 |
| C8 | C14 | 1.516506 |
| C8 | H30 | 1.096242 |
| C8 | C12 | 1.495887 |
| C8 | C24 | 1.516693 |
| C9 | C10 | 1.428788 |
| C9 | H31 | 1.080112 |
| C9 | C11 | 1.352923 |
| C10 | C12 | 1.358137 |
| C10 | H32 | 1.077203 |
| C11 | O13 | 1.353170 |
| C12 | O13 | 1.359791 |
| C14 | C15 | 1.428765 |
| C14 | C16 | 1.388301 |
| C15 | N17 | 1.367747 |
| C16 | N18 | 1.348384 |
| N17 | C19 | 1.334693 |
| N18 | C19 | 1.341864 |
| N20 | C21 | 1.343314 |
| N20 | C22 | 1.345333 |
| C21 | N23 | 1.332928 |
| C22 | C24 | 1.392217 |
| N23 | C25 | 1.369862 |
| C24 | C25 | 1.430327 |
Solvation input
| CPCM Dielectric | -0.87284422Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| H | 1.2000 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1850.31542282 | Eh |
| Nuclear Repulsion | 2289.53601503 | Eh |
| Electronic Energy | -4139.85143785 | Eh |
| One Electron Energy | -7183.34839739 | Eh |
| Two Electron Energy | 3043.49695954 | Eh |
| Potential Energy | -3694.65265733 | Eh |
| Kinetic Energy | 1844.33723451 | Eh |
| Virial Ratio | 2.00324137 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.28421 | -2.34195 | 2.94226 |
| y | 0.71628 | -0.22851 | 0.48777 |
| z | 10.35152 | -2.90164 | 7.44988 |
| μ [Debye] | 20.39712 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1850.31542282 | Eh |
| Final Single Point Energy | -1850.37114809 | |
| CPCM Dielectric | -0.87284422 | Eh |
| Nuclear Repulsion | 2289.53601503 | Eh |
Report data
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