GENERAL INFO
| Title: | /Principal_dataset/3e 3e-f-anion_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328806 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C16H12N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.759102 |
| S2 | C20 | 1.758771 |
| C3 | H38 | 1.094389 |
| C3 | H36 | 1.091895 |
| C3 | H37 | 1.094415 |
| C3 | C11 | 1.497828 |
| N4 | H28 | 1.029312 |
| N4 | C23 | 1.377622 |
| N4 | H27 | 1.009114 |
| N5 | C17 | 1.368063 |
| N5 | H29 | 1.034560 |
| N5 | H30 | 1.008791 |
| O6 | C26 | 1.264937 |
| O7 | C16 | 1.268632 |
| C8 | C12 | 1.520937 |
| C8 | H31 | 1.096461 |
| C8 | C15 | 1.515157 |
| C8 | C25 | 1.516006 |
| C9 | C11 | 1.391714 |
| C9 | C10 | 1.388137 |
| C9 | H32 | 1.086569 |
| C10 | C12 | 1.391526 |
| C10 | H33 | 1.084550 |
| C11 | C13 | 1.392749 |
| C12 | C14 | 1.393707 |
| C13 | H34 | 1.086876 |
| C13 | C14 | 1.386528 |
| C14 | H35 | 1.084358 |
| C15 | C16 | 1.430213 |
| C15 | C17 | 1.390706 |
| C16 | N18 | 1.367398 |
| C17 | N19 | 1.349295 |
| N18 | C20 | 1.334368 |
| N19 | C20 | 1.341081 |
| N21 | C23 | 1.346919 |
| N21 | C22 | 1.342653 |
| C22 | N24 | 1.332511 |
| C23 | C25 | 1.391273 |
| N24 | C26 | 1.368038 |
| C25 | C26 | 1.429102 |
Solvation input
| CPCM Dielectric | -0.87613135Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| C | 1.8500 |
| N | 1.8900 |
| O | 2.2940 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1891.77579580 | Eh |
| Nuclear Repulsion | 2548.30072067 | Eh |
| Electronic Energy | -4440.07651647 | Eh |
| One Electron Energy | -7756.21580903 | Eh |
| Two Electron Energy | 3316.13929256 | Eh |
| Potential Energy | -3777.71339240 | Eh |
| Kinetic Energy | 1885.93759660 | Eh |
| Virial Ratio | 2.00309565 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.87258 | -5.29513 | 3.57746 |
| y | 3.09460 | -2.42301 | 0.67159 |
| z | 26.34093 | -15.86517 | 10.47576 |
| μ [Debye] | 28.18885 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1891.7757958 | Eh |
| Final Single Point Energy | -1891.85622555 | |
| CPCM Dielectric | -0.87613135 | Eh |
| Nuclear Repulsion | 2548.30072067 | Eh |
Report data
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