GENERAL INFO
| Title: | /Principal_dataset/3e 3e-f-cation_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328801 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C16H18N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.648112 |
| S2 | C20 | 1.649165 |
| C3 | C11 | 1.495262 |
| C3 | H42 | 1.091110 |
| C3 | H44 | 1.094324 |
| C3 | H43 | 1.093201 |
| N4 | C23 | 1.440971 |
| N4 | H41 | 1.028428 |
| N4 | H27 | 1.025177 |
| N4 | H28 | 1.063192 |
| N5 | H29 | 1.071208 |
| N5 | H40 | 1.028741 |
| N5 | H30 | 1.025575 |
| N5 | C17 | 1.437029 |
| O6 | C26 | 1.230809 |
| O7 | C16 | 1.231219 |
| C8 | C15 | 1.508053 |
| C8 | H31 | 1.092441 |
| C8 | C12 | 1.517814 |
| C8 | C25 | 1.504423 |
| C9 | C11 | 1.389560 |
| C9 | H32 | 1.085138 |
| C9 | C10 | 1.388228 |
| C10 | H33 | 1.083789 |
| C10 | C12 | 1.386765 |
| C11 | C13 | 1.394596 |
| C12 | C14 | 1.394474 |
| C13 | H34 | 1.085355 |
| C13 | C14 | 1.383488 |
| C14 | H35 | 1.085735 |
| C15 | C16 | 1.447253 |
| C15 | C17 | 1.348593 |
| C16 | N18 | 1.369856 |
| C17 | N19 | 1.351781 |
| N18 | H39 | 1.014593 |
| N18 | C20 | 1.359398 |
| N19 | H38 | 1.015631 |
| N19 | C20 | 1.360710 |
| N21 | C23 | 1.349357 |
| N21 | H37 | 1.015488 |
| N21 | C22 | 1.362263 |
| C22 | N24 | 1.359258 |
| C23 | C25 | 1.349825 |
| N24 | H36 | 1.014627 |
| N24 | C26 | 1.370792 |
| C25 | C26 | 1.444612 |
Solvation input
| CPCM Dielectric | -0.36395267Eh |
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 | -1894.60676125 | Eh |
| Nuclear Repulsion | 2724.51859858 | Eh |
| Electronic Energy | -4619.12535983 | Eh |
| One Electron Energy | -7959.65105510 | Eh |
| Two Electron Energy | 3340.52569527 | Eh |
| Potential Energy | -3782.84401625 | Eh |
| Kinetic Energy | 1888.23725500 | Eh |
| Virial Ratio | 2.00337326 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.73409 | -7.51359 | 0.22050 |
| y | 1.67865 | -3.59106 | -1.91242 |
| z | 24.22053 | -22.84600 | 1.37452 |
| μ [Debye] | 6.01245 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1894.60676125 | Eh |
| Final Single Point Energy | -1894.66886926 | |
| CPCM Dielectric | -0.36395267 | Eh |
| Nuclear Repulsion | 2724.51859858 | Eh |
Report data
This HTML file
