GENERAL INFO
| Title: | /Principal_dataset/3f 3f-f-cation_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328793 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C16H18N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.647688 |
| S2 | C20 | 1.649724 |
| H3 | C11 | 1.084438 |
| N4 | H27 | 1.024766 |
| N4 | H41 | 1.027975 |
| N4 | C23 | 1.441737 |
| N4 | H28 | 1.062434 |
| N5 | H30 | 1.024959 |
| N5 | H40 | 1.026908 |
| N5 | C17 | 1.437549 |
| N5 | H29 | 1.069275 |
| O6 | C26 | 1.231020 |
| O7 | C16 | 1.231344 |
| C8 | C12 | 1.514893 |
| C8 | C25 | 1.504821 |
| C8 | C15 | 1.510940 |
| C8 | H31 | 1.092116 |
| C9 | H32 | 1.083543 |
| C9 | C11 | 1.383776 |
| C9 | C10 | 1.388208 |
| C10 | H33 | 1.082344 |
| C10 | C12 | 1.385844 |
| C11 | C13 | 1.387705 |
| C12 | C14 | 1.405879 |
| C13 | H34 | 1.081888 |
| C13 | C14 | 1.389751 |
| C14 | O35 | 1.349084 |
| C15 | C17 | 1.346090 |
| C15 | C16 | 1.446152 |
| C16 | N18 | 1.369773 |
| C17 | N19 | 1.354222 |
| N18 | H39 | 1.014769 |
| N18 | C20 | 1.358907 |
| N19 | H38 | 1.015279 |
| N19 | C20 | 1.359839 |
| N21 | H37 | 1.015343 |
| N21 | C22 | 1.362679 |
| N21 | C23 | 1.350458 |
| C22 | N24 | 1.358461 |
| C23 | C25 | 1.350417 |
| N24 | C26 | 1.371037 |
| N24 | H36 | 1.015258 |
| C25 | C26 | 1.444621 |
| O35 | C42 | 1.417556 |
| C42 | H45 | 1.093504 |
| C42 | H43 | 1.088834 |
| C42 | H44 | 1.093617 |
Solvation input
| CPCM Dielectric | -0.38280426Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| H | 1.2000 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1969.38978071 | Eh |
| Nuclear Repulsion | 3004.48236601 | Eh |
| Electronic Energy | -4973.87214672 | Eh |
| One Electron Energy | -8616.31596813 | Eh |
| Two Electron Energy | 3642.44382141 | Eh |
| Potential Energy | -3935.53985223 | Eh |
| Kinetic Energy | 1966.15007152 | Eh |
| Virial Ratio | 2.00164774 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.56711 | -0.01481 | 0.55230 |
| y | -0.93221 | -0.64083 | -1.57304 |
| z | 20.64194 | -18.88593 | 1.75601 |
| μ [Debye] | 6.15465 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1969.38978071 | Eh |
| Final Single Point Energy | -1969.83073609 | |
| CPCM Dielectric | -0.38280426 | Eh |
| Nuclear Repulsion | 3004.48236601 | Eh |
Report data
This HTML file
