GENERAL INFO
| Title: | /Principal_dataset/3a 3a-f-cation |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328910 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H15ClN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.610010 |
| S2 | C20 | 1.608095 |
| Cl3 | C11 | 1.702946 |
| N4 | H27 | 1.008681 |
| N4 | H41 | 1.007808 |
| N4 | C23 | 1.331305 |
| N5 | H40 | 1.018647 |
| N5 | H30 | 1.011030 |
| N5 | C17 | 1.348638 |
| O6 | H29 | 0.974993 |
| O6 | C26 | 1.309481 |
| O7 | H28 | 0.964560 |
| O7 | C16 | 1.308694 |
| C8 | H31 | 1.100047 |
| C8 | C15 | 1.521075 |
| C8 | C25 | 1.517197 |
| C8 | C12 | 1.525283 |
| C9 | C10 | 1.387217 |
| C9 | H32 | 1.082849 |
| C9 | C11 | 1.389042 |
| C10 | H33 | 1.085295 |
| C10 | C12 | 1.392498 |
| C11 | C13 | 1.393332 |
| C12 | C14 | 1.395379 |
| C13 | C14 | 1.381400 |
| C13 | H34 | 1.082868 |
| C14 | H35 | 1.085982 |
| C15 | C17 | 1.402166 |
| C15 | C16 | 1.393360 |
| C16 | N18 | 1.338953 |
| C17 | N19 | 1.342939 |
| N18 | C20 | 1.382725 |
| N18 | H39 | 1.014913 |
| N19 | H38 | 1.013286 |
| N19 | C20 | 1.390284 |
| N21 | C22 | 1.388775 |
| N21 | C23 | 1.345783 |
| N21 | H37 | 1.013080 |
| C22 | N24 | 1.380581 |
| C23 | C25 | 1.413001 |
| N24 | H36 | 1.014135 |
| N24 | C26 | 1.344018 |
| C25 | C26 | 1.388682 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2314.49065417 | Eh |
| Nuclear Repulsion | 2836.04312071 | Eh |
| Electronic Energy | -5150.53377489 | Eh |
| One Electron Energy | -8766.51110178 | Eh |
| Two Electron Energy | 3615.97732690 | Eh |
| Potential Energy | -4622.64786937 | Eh |
| Kinetic Energy | 2308.15721519 | Eh |
| Virial Ratio | 2.00274394 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.27477 | 0.12324 | -0.15153 |
| y | -4.44297 | 3.39667 | -1.04630 |
| z | -2.64345 | 2.17751 | -0.46595 |
| μ [Debye] | 2.93665 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2314.49065417 | Eh |
| Final Single Point Energy | -2314.54957722 | |
| Nuclear Repulsion | 2836.04312071 | Eh |
Report data
This HTML file
