GENERAL INFO
| Title: | /Principal_dataset/3i 3i-f-anion_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328703 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H8N6O2S3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.759174 |
| S2 | C19 | 1.757430 |
| H3 | C11 | 1.081100 |
| N4 | H26 | 1.008809 |
| N4 | H27 | 1.028873 |
| N4 | C22 | 1.375878 |
| N5 | H28 | 1.034872 |
| N5 | C16 | 1.363662 |
| N5 | H29 | 1.008281 |
| O6 | C25 | 1.264154 |
| O7 | C15 | 1.267854 |
| C8 | H30 | 1.095759 |
| C8 | C14 | 1.515099 |
| C8 | C24 | 1.516477 |
| C8 | C12 | 1.505648 |
| C9 | C11 | 1.363442 |
| C9 | H31 | 1.083948 |
| C9 | C10 | 1.419661 |
| C10 | H32 | 1.082221 |
| C10 | C12 | 1.365602 |
| C11 | S13 | 1.711107 |
| C12 | S13 | 1.722042 |
| C14 | C15 | 1.429915 |
| C14 | C16 | 1.392132 |
| C15 | N17 | 1.367459 |
| C16 | N18 | 1.348764 |
| N17 | C19 | 1.334855 |
| N18 | C19 | 1.341665 |
| N20 | C22 | 1.345601 |
| N20 | C21 | 1.342930 |
| C21 | N23 | 1.332979 |
| C22 | C24 | 1.392847 |
| N23 | C25 | 1.369796 |
| C24 | C25 | 1.430194 |
Solvation input
| CPCM Dielectric | -0.86870705Eh |
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 | -2173.22016770 | Eh |
| Nuclear Repulsion | 2452.51745266 | Eh |
| Electronic Energy | -4625.73762036 | Eh |
| One Electron Energy | -7958.51147537 | Eh |
| Two Electron Energy | 3332.77385501 | Eh |
| Potential Energy | -4340.16991281 | Eh |
| Kinetic Energy | 2166.94974511 | Eh |
| Virial Ratio | 2.00289366 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.06873 | -3.30562 | 2.76311 |
| y | 0.03103 | 0.70061 | 0.73164 |
| z | 8.82868 | -0.57633 | 8.25236 |
| μ [Debye] | 22.19842 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2173.2201677 | Eh |
| Final Single Point Energy | -2173.28016212 | |
| CPCM Dielectric | -0.86870705 | Eh |
| Nuclear Repulsion | 2452.51745266 | Eh |
Report data
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