GENERAL INFO
| Title: | /Principal_dataset/3e 3e-f-cation_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328808 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C16H18N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.647357 |
| S2 | C20 | 1.648447 |
| C3 | C11 | 1.495311 |
| C3 | H42 | 1.090877 |
| C3 | H44 | 1.094022 |
| C3 | H43 | 1.092833 |
| N4 | C23 | 1.440642 |
| N4 | H41 | 1.027866 |
| N4 | H27 | 1.024235 |
| N4 | H28 | 1.063061 |
| N5 | H29 | 1.070887 |
| N5 | H40 | 1.028357 |
| N5 | H30 | 1.024678 |
| N5 | C17 | 1.437009 |
| O6 | C26 | 1.232173 |
| O7 | C16 | 1.232006 |
| C8 | C15 | 1.508112 |
| C8 | H31 | 1.092522 |
| C8 | C12 | 1.517423 |
| C8 | C25 | 1.504947 |
| C9 | C11 | 1.389601 |
| C9 | H32 | 1.084953 |
| C9 | C10 | 1.387982 |
| C10 | H33 | 1.083697 |
| C10 | C12 | 1.386788 |
| C11 | C13 | 1.394332 |
| C12 | C14 | 1.394202 |
| C13 | H34 | 1.085106 |
| C13 | C14 | 1.383805 |
| C14 | H35 | 1.085819 |
| C15 | C16 | 1.445915 |
| C15 | C17 | 1.347714 |
| C16 | N18 | 1.370517 |
| C17 | N19 | 1.353310 |
| N18 | H39 | 1.014360 |
| N18 | C20 | 1.358735 |
| N19 | H38 | 1.015209 |
| N19 | C20 | 1.360523 |
| N21 | C23 | 1.350590 |
| N21 | H37 | 1.015074 |
| N21 | C22 | 1.362094 |
| C22 | N24 | 1.358806 |
| C23 | C25 | 1.349053 |
| N24 | H36 | 1.014794 |
| N24 | C26 | 1.371454 |
| C25 | C26 | 1.443285 |
Solvation input
| CPCM Dielectric | -0.37818234Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| C | 1.8500 |
| N | 1.8900 |
| O | 1.5200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1894.58156076 | Eh |
| Nuclear Repulsion | 2727.97898962 | Eh |
| Electronic Energy | -4622.56055038 | Eh |
| One Electron Energy | -7966.15109070 | Eh |
| Two Electron Energy | 3343.59054032 | Eh |
| Potential Energy | -3783.24235636 | Eh |
| Kinetic Energy | 1888.66079560 | Eh |
| Virial Ratio | 2.00313490 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.73049 | -7.51467 | 0.21582 |
| y | 1.77890 | -3.73321 | -1.95431 |
| z | 24.09236 | -22.77214 | 1.32022 |
| μ [Debye] | 6.01975 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1894.58156076 | Eh |
| Final Single Point Energy | -1894.65901467 | |
| CPCM Dielectric | -0.37818234 | Eh |
| Nuclear Repulsion | 2727.97898962 | Eh |
Report data
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