GENERAL INFO
| Title: | /Principal_dataset/3d 3d-f-anion_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328837 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H10N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.759165 |
| S2 | C20 | 1.758835 |
| O3 | H36 | 0.964621 |
| O3 | C11 | 1.361037 |
| N4 | C23 | 1.377700 |
| N4 | H27 | 1.009133 |
| N4 | H28 | 1.029395 |
| N5 | H29 | 1.034574 |
| N5 | C17 | 1.368231 |
| N5 | H30 | 1.008841 |
| O6 | C26 | 1.264965 |
| O7 | C16 | 1.268635 |
| C8 | C15 | 1.515415 |
| C8 | H31 | 1.095988 |
| C8 | C12 | 1.522026 |
| C8 | C25 | 1.516565 |
| C9 | H32 | 1.087068 |
| C9 | C11 | 1.389366 |
| C9 | C10 | 1.387018 |
| C10 | C12 | 1.391879 |
| C10 | H33 | 1.084257 |
| C11 | C13 | 1.387426 |
| C12 | C14 | 1.392528 |
| C13 | H34 | 1.084952 |
| C13 | C14 | 1.387464 |
| C14 | H35 | 1.084275 |
| C15 | C16 | 1.430419 |
| C15 | C17 | 1.390836 |
| C16 | N18 | 1.367544 |
| C17 | N19 | 1.349322 |
| N18 | C20 | 1.334332 |
| N19 | C20 | 1.340989 |
| N21 | C23 | 1.346970 |
| N21 | C22 | 1.342598 |
| C22 | N24 | 1.332436 |
| C23 | C25 | 1.391441 |
| N24 | C26 | 1.368100 |
| C25 | C26 | 1.429292 |
Solvation input
| CPCM Dielectric | -0.88185265Eh |
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 | -1927.68418250 | Eh |
| Nuclear Repulsion | 2551.74744019 | Eh |
| Electronic Energy | -4479.43162270 | Eh |
| One Electron Energy | -7814.70177499 | Eh |
| Two Electron Energy | 3335.27015229 | Eh |
| Potential Energy | -3849.11659440 | Eh |
| Kinetic Energy | 1921.43241190 | Eh |
| Virial Ratio | 2.00325370 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.56306 | -1.30823 | 4.25483 |
| y | 0.16944 | 0.30996 | 0.47940 |
| z | 14.56009 | -4.29597 | 10.26412 |
| μ [Debye] | 28.26835 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1927.6841825 | Eh |
| Final Single Point Energy | -1927.75889944 | |
| CPCM Dielectric | -0.88185265 | Eh |
| Nuclear Repulsion | 2551.74744019 | Eh |
Report data
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