GENERAL INFO
| Title: | /Principal_dataset/3b 3b-f-anion_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328875 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H10N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.758883 |
| S2 | C20 | 1.758754 |
| H3 | C11 | 1.084830 |
| N4 | C23 | 1.377192 |
| N4 | H27 | 1.009040 |
| N4 | H28 | 1.029098 |
| N5 | C17 | 1.367992 |
| N5 | H29 | 1.034356 |
| N5 | H30 | 1.008760 |
| O6 | C26 | 1.265074 |
| O7 | C16 | 1.268554 |
| C8 | C15 | 1.514533 |
| C8 | H31 | 1.096832 |
| C8 | C25 | 1.515627 |
| C8 | C12 | 1.520517 |
| C9 | C10 | 1.386719 |
| C9 | H32 | 1.085521 |
| C9 | C11 | 1.389381 |
| C10 | C12 | 1.394288 |
| C10 | H33 | 1.084362 |
| C11 | C13 | 1.387351 |
| C12 | C14 | 1.393262 |
| C13 | H34 | 1.085528 |
| C13 | C14 | 1.388654 |
| C14 | H35 | 1.084144 |
| C15 | C16 | 1.430190 |
| C15 | C17 | 1.390692 |
| C16 | N18 | 1.367087 |
| C17 | N19 | 1.349187 |
| N18 | C20 | 1.334387 |
| N19 | C20 | 1.341298 |
| N21 | C23 | 1.346801 |
| N21 | C22 | 1.342747 |
| C22 | N24 | 1.332659 |
| C23 | C25 | 1.391203 |
| N24 | C26 | 1.367791 |
| C25 | C26 | 1.428730 |
Solvation input
| CPCM Dielectric | -0.86994152Eh |
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 | -1852.51224571 | Eh |
| Nuclear Repulsion | 2398.49353535 | Eh |
| Electronic Energy | -4251.00578106 | Eh |
| One Electron Energy | -7402.44062377 | Eh |
| Two Electron Energy | 3151.43484271 | Eh |
| Potential Energy | -3698.93648692 | Eh |
| Kinetic Energy | 1846.42424121 | Eh |
| Virial Ratio | 2.00329719 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.38324 | -2.44200 | 2.94124 |
| y | 0.67972 | -0.45879 | 0.22094 |
| z | 16.38294 | -7.79372 | 8.58921 |
| μ [Debye] | 23.08343 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1852.51224571 | Eh |
| Final Single Point Energy | -1852.57191768 | |
| CPCM Dielectric | -0.86994152 | Eh |
| Nuclear Repulsion | 2398.49353535 | Eh |
Report data
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