GENERAL INFO
| Title: | /Principal_dataset/3a 3a-f-anion_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328896 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H9ClN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.758490 |
| S2 | C20 | 1.758268 |
| Cl3 | C11 | 1.739966 |
| N4 | C23 | 1.376725 |
| N4 | H27 | 1.009024 |
| N4 | H28 | 1.029137 |
| N5 | C17 | 1.367690 |
| N5 | H29 | 1.034139 |
| N5 | H30 | 1.008704 |
| O6 | C26 | 1.265293 |
| O7 | C16 | 1.268437 |
| C8 | C15 | 1.514334 |
| C8 | H31 | 1.097053 |
| C8 | C25 | 1.515275 |
| C8 | C12 | 1.518977 |
| C9 | C10 | 1.385460 |
| C9 | H32 | 1.083754 |
| C9 | C11 | 1.385039 |
| C10 | C12 | 1.393380 |
| C10 | H33 | 1.083874 |
| C11 | C13 | 1.382914 |
| C12 | C14 | 1.392235 |
| C13 | H34 | 1.083759 |
| C13 | C14 | 1.387304 |
| C14 | H35 | 1.083696 |
| C15 | C16 | 1.430005 |
| C15 | C17 | 1.390763 |
| C16 | N18 | 1.367027 |
| C17 | N19 | 1.348863 |
| N18 | C20 | 1.334550 |
| N19 | C20 | 1.341446 |
| N21 | C23 | 1.346497 |
| N21 | C22 | 1.342928 |
| C22 | N24 | 1.332795 |
| C23 | C25 | 1.391334 |
| N24 | C26 | 1.367420 |
| C25 | C26 | 1.428497 |
Solvation input
| CPCM Dielectric | -0.85451516Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| Cl | 2.3800 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2311.98314722 | Eh |
| Nuclear Repulsion | 2668.48690067 | Eh |
| Electronic Energy | -4980.47004789 | Eh |
| One Electron Energy | -8579.99010000 | Eh |
| Two Electron Energy | 3599.52005212 | Eh |
| Potential Energy | -4617.32150223 | Eh |
| Kinetic Energy | 2305.33835501 | Eh |
| Virial Ratio | 2.00288235 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.67595 | 4.63344 | 3.95749 |
| y | -3.24029 | 4.05337 | 0.81308 |
| z | -0.52795 | 12.03414 | 11.50620 |
| μ [Debye] | 30.99695 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2311.98314722 | Eh |
| Final Single Point Energy | -2312.04473916 | |
| CPCM Dielectric | -0.85451516 | Eh |
| Nuclear Repulsion | 2668.48690067 | Eh |
Report data
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