GENERAL INFO
| Title: | /Principal_dataset/3d 3d-f-cation |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328828 |
| 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 | 1.610628 |
| S2 | C20 | 1.608713 |
| O3 | H42 | 0.963887 |
| O3 | C11 | 1.330205 |
| N4 | C23 | 1.331231 |
| N4 | H27 | 1.008521 |
| N4 | H41 | 1.008068 |
| N5 | H40 | 1.019813 |
| N5 | H30 | 1.010833 |
| N5 | C17 | 1.347860 |
| O6 | C26 | 1.309651 |
| O6 | H29 | 0.974964 |
| O7 | H28 | 0.964674 |
| O7 | C16 | 1.308988 |
| C8 | C12 | 1.523650 |
| C8 | H31 | 1.100528 |
| C8 | C15 | 1.521938 |
| C8 | C25 | 1.516481 |
| C9 | C11 | 1.393529 |
| C9 | H32 | 1.084730 |
| C9 | C10 | 1.386350 |
| C10 | C12 | 1.391974 |
| C10 | H33 | 1.085250 |
| C11 | C13 | 1.400254 |
| C12 | C14 | 1.398954 |
| C13 | C14 | 1.376299 |
| C13 | H34 | 1.083242 |
| C14 | H35 | 1.086218 |
| C15 | C17 | 1.401782 |
| C15 | C16 | 1.392526 |
| C16 | N18 | 1.339356 |
| C17 | N19 | 1.343414 |
| N18 | C20 | 1.382316 |
| N18 | H39 | 1.014812 |
| N19 | H38 | 1.013178 |
| N19 | C20 | 1.389769 |
| N21 | C23 | 1.346152 |
| N21 | C22 | 1.388405 |
| N21 | H37 | 1.012972 |
| C22 | N24 | 1.380108 |
| C23 | C25 | 1.412257 |
| N24 | C26 | 1.344502 |
| N24 | H36 | 1.014024 |
| C25 | C26 | 1.387995 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1930.20665780 | Eh |
| Nuclear Repulsion | 2712.00917117 | Eh |
| Electronic Energy | -4642.21582897 | Eh |
| One Electron Energy | -7988.85951412 | Eh |
| Two Electron Energy | 3346.64368515 | Eh |
| Potential Energy | -3854.44036659 | Eh |
| Kinetic Energy | 1924.23370879 | Eh |
| Virial Ratio | 2.00310407 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.08395 | -5.23566 | 0.84828 |
| y | -1.38214 | 0.79747 | -0.58467 |
| z | 14.28481 | -13.26359 | 1.02122 |
| μ [Debye] | 3.68719 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1930.2066578 | Eh |
| Final Single Point Energy | -1930.27237997 | |
| Nuclear Repulsion | 2712.00917117 | Eh |
Report data
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