GENERAL INFO
| Title: | /Principal_dataset/3d 3d-f-cation_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328825 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H16N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.648191 |
| S2 | C20 | 1.649233 |
| O3 | H42 | 0.965786 |
| O3 | C11 | 1.350739 |
| N4 | C23 | 1.440944 |
| N4 | H41 | 1.028389 |
| N4 | H27 | 1.025143 |
| N4 | H28 | 1.063398 |
| N5 | H29 | 1.071274 |
| N5 | H40 | 1.028519 |
| N5 | H30 | 1.025589 |
| N5 | C17 | 1.437116 |
| O6 | C26 | 1.230876 |
| O7 | C16 | 1.231308 |
| C8 | C15 | 1.508651 |
| C8 | H31 | 1.092351 |
| C8 | C25 | 1.504820 |
| C8 | C12 | 1.517584 |
| C9 | C10 | 1.385531 |
| C9 | C11 | 1.389034 |
| C9 | H32 | 1.085692 |
| C10 | H33 | 1.083671 |
| C10 | C12 | 1.388032 |
| C11 | C13 | 1.391122 |
| C12 | C14 | 1.394226 |
| C13 | H34 | 1.083804 |
| C13 | C14 | 1.382509 |
| C14 | H35 | 1.085601 |
| C15 | C16 | 1.447421 |
| C15 | C17 | 1.348700 |
| C16 | N18 | 1.369804 |
| C17 | N19 | 1.351900 |
| N18 | H39 | 1.014592 |
| N18 | C20 | 1.359339 |
| N19 | H38 | 1.015649 |
| N19 | C20 | 1.360607 |
| N21 | C23 | 1.349436 |
| N21 | H37 | 1.015507 |
| N21 | C22 | 1.362196 |
| C22 | N24 | 1.359197 |
| C23 | C25 | 1.349913 |
| N24 | H36 | 1.014625 |
| N24 | C26 | 1.370761 |
| C25 | C26 | 1.444707 |
Solvation input
| CPCM Dielectric | -0.36739838Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 2.2940 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1930.50223935 | Eh |
| Nuclear Repulsion | 2729.22110046 | Eh |
| Electronic Energy | -4659.72333980 | Eh |
| One Electron Energy | -8020.39464640 | Eh |
| Two Electron Energy | 3360.67130659 | Eh |
| Potential Energy | -3854.65107297 | Eh |
| Kinetic Energy | 1924.14883362 | Eh |
| Virial Ratio | 2.00330193 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.22515 | -3.44588 | 0.77927 |
| y | -1.37516 | -0.64668 | -2.02183 |
| z | 12.16990 | -11.32148 | 0.84842 |
| μ [Debye] | 5.91474 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1930.50223935 | Eh |
| Final Single Point Energy | -1930.57214263 | |
| CPCM Dielectric | -0.36739838 | Eh |
| Nuclear Repulsion | 2729.22110046 | Eh |
Report data
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