GENERAL INFO
| Title: | /Principal_dataset/3e 3e-f-cation |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328812 |
| 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 | 1.610678 |
| S2 | C20 | 1.608800 |
| C3 | H43 | 1.092925 |
| C3 | H42 | 1.089232 |
| C3 | H44 | 1.092846 |
| C3 | C11 | 1.492782 |
| N4 | C23 | 1.331062 |
| N4 | H27 | 1.008539 |
| N4 | H41 | 1.008216 |
| N5 | H40 | 1.019972 |
| N5 | H30 | 1.010787 |
| N5 | C17 | 1.347394 |
| O6 | C26 | 1.309907 |
| O6 | H29 | 0.974616 |
| O7 | H28 | 0.964624 |
| O7 | C16 | 1.308928 |
| C8 | H31 | 1.100161 |
| C8 | C12 | 1.524909 |
| C8 | C15 | 1.520739 |
| C8 | C25 | 1.516703 |
| C9 | H32 | 1.084183 |
| C9 | C10 | 1.389316 |
| C9 | C11 | 1.391348 |
| C10 | H33 | 1.085644 |
| C10 | C12 | 1.391228 |
| C11 | C13 | 1.398647 |
| C12 | C14 | 1.395573 |
| C13 | C14 | 1.381313 |
| C13 | H34 | 1.084639 |
| C14 | H35 | 1.086315 |
| C15 | C17 | 1.402164 |
| C15 | C16 | 1.392484 |
| C16 | N18 | 1.339485 |
| C17 | N19 | 1.343583 |
| N18 | C20 | 1.382088 |
| N18 | H39 | 1.014776 |
| N19 | H38 | 1.013146 |
| N19 | C20 | 1.389631 |
| N21 | C23 | 1.346049 |
| N21 | C22 | 1.388329 |
| N21 | H37 | 1.012988 |
| C22 | N24 | 1.380128 |
| C23 | C25 | 1.412503 |
| N24 | C26 | 1.344584 |
| N24 | H36 | 1.014012 |
| C25 | C26 | 1.387711 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1894.29011199 | Eh |
| Nuclear Repulsion | 2714.23533424 | Eh |
| Electronic Energy | -4608.52544623 | Eh |
| One Electron Energy | -7942.47797019 | Eh |
| Two Electron Energy | 3333.95252396 | Eh |
| Potential Energy | -3783.11703424 | Eh |
| Kinetic Energy | 1888.82692225 | Eh |
| Virial Ratio | 2.00289237 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.38429 | -8.90531 | 0.47898 |
| y | 0.31814 | -1.00736 | -0.68923 |
| z | 26.39470 | -24.94853 | 1.44617 |
| μ [Debye] | 4.25010 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1894.29011199 | Eh |
| Final Single Point Energy | -1894.37439642 | |
| Nuclear Repulsion | 2714.23533424 | Eh |
Report data
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