GENERAL INFO
| Title: | /Principal_dataset/3n 3n-f-cation_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328581 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C10H14N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C16 | 1.649319 |
| S2 | C14 | 1.649872 |
| N3 | H21 | 1.025035 |
| N3 | H31 | 1.028093 |
| N3 | C17 | 1.441013 |
| N3 | H22 | 1.063962 |
| N4 | H23 | 1.068636 |
| N4 | C11 | 1.438706 |
| N4 | H30 | 1.027040 |
| N4 | H24 | 1.025959 |
| O5 | C20 | 1.231769 |
| O6 | C10 | 1.231361 |
| C7 | H25 | 1.090426 |
| C7 | C9 | 1.508139 |
| C7 | C19 | 1.506067 |
| C7 | C8 | 1.528307 |
| C8 | H33 | 1.090894 |
| C8 | H32 | 1.088372 |
| C8 | H34 | 1.091735 |
| C9 | C10 | 1.448773 |
| C9 | C11 | 1.347723 |
| C10 | N12 | 1.370198 |
| C11 | N13 | 1.352863 |
| N12 | H29 | 1.014485 |
| N12 | C14 | 1.358945 |
| N13 | H28 | 1.015542 |
| N13 | C14 | 1.359771 |
| N15 | C16 | 1.361082 |
| N15 | H27 | 1.015359 |
| N15 | C17 | 1.350961 |
| C16 | N18 | 1.359255 |
| C17 | C19 | 1.348990 |
| N18 | H26 | 1.014461 |
| N18 | C20 | 1.370906 |
| C19 | C20 | 1.444130 |
Solvation input
| CPCM Dielectric | -0.37610477Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1663.74652972 | Eh |
| Nuclear Repulsion | 1912.80072093 | Eh |
| Electronic Energy | -3576.54725065 | Eh |
| One Electron Energy | -6037.68292762 | Eh |
| Two Electron Energy | 2461.13567698 | Eh |
| Potential Energy | -3322.33272656 | Eh |
| Kinetic Energy | 1658.58619684 | Eh |
| Virial Ratio | 2.00311128 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.93304 | -2.77719 | 1.15585 |
| y | -1.63589 | 0.37969 | -1.25620 |
| z | 13.67759 | -9.23088 | 4.44672 |
| μ [Debye] | 12.10690 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1663.74652972 | Eh |
| Final Single Point Energy | -1663.79291491 | |
| CPCM Dielectric | -0.37610477 | Eh |
| Nuclear Repulsion | 1912.80072093 | Eh |
Report data
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