GENERAL INFO
| Title: | /Principal_dataset/3b 3b-f-cation_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328883 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H16N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.647982 |
| S2 | C20 | 1.648925 |
| H3 | C11 | 1.084065 |
| N4 | C23 | 1.441002 |
| N4 | H41 | 1.028472 |
| N4 | H27 | 1.025176 |
| N4 | H28 | 1.063135 |
| N5 | H29 | 1.071200 |
| N5 | H40 | 1.028712 |
| N5 | H30 | 1.025690 |
| N5 | C17 | 1.437008 |
| O6 | C26 | 1.230897 |
| O7 | C16 | 1.231203 |
| C8 | C15 | 1.508282 |
| C8 | H31 | 1.092533 |
| C8 | C12 | 1.518661 |
| C8 | C25 | 1.504250 |
| C9 | C10 | 1.387967 |
| C9 | H32 | 1.084235 |
| C9 | C11 | 1.385965 |
| C10 | H33 | 1.083628 |
| C10 | C12 | 1.388814 |
| C11 | C13 | 1.387956 |
| C12 | C14 | 1.393745 |
| C13 | C14 | 1.385994 |
| C13 | H34 | 1.084131 |
| C14 | H35 | 1.085524 |
| C15 | C16 | 1.447492 |
| C15 | C17 | 1.348793 |
| C16 | N18 | 1.369683 |
| C17 | N19 | 1.351613 |
| N18 | C20 | 1.359398 |
| N18 | H39 | 1.014578 |
| N19 | C20 | 1.360851 |
| N19 | H38 | 1.015678 |
| N21 | C23 | 1.349277 |
| N21 | H37 | 1.015539 |
| N21 | C22 | 1.362369 |
| C22 | N24 | 1.359358 |
| C23 | C25 | 1.349890 |
| N24 | H36 | 1.014661 |
| N24 | C26 | 1.370544 |
| C25 | C26 | 1.444575 |
Solvation input
| CPCM Dielectric | -0.36750389Eh |
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 | -1855.32561753 | Eh |
| Nuclear Repulsion | 2574.11779585 | Eh |
| Electronic Energy | -4429.44341338 | Eh |
| One Electron Energy | -7607.94109790 | Eh |
| Two Electron Energy | 3178.49768451 | Eh |
| Potential Energy | -3704.47949225 | Eh |
| Kinetic Energy | 1849.15387471 | Eh |
| Virial Ratio | 2.00333760 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.57874 | -4.14352 | 0.43522 |
| y | -0.65056 | -1.13569 | -1.78625 |
| z | 15.37230 | -13.48439 | 1.88791 |
| μ [Debye] | 6.69815 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1855.32561753 | Eh |
| Final Single Point Energy | -1855.38322699 | |
| CPCM Dielectric | -0.36750389 | Eh |
| Nuclear Repulsion | 2574.11779585 | Eh |
Report data
This HTML file
