GENERAL INFO
| Title: | /Principal_dataset/3g 3g-f-cation |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328762 |
| 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 | 1.610493 |
| S2 | C20 | 1.608292 |
| H3 | C11 | 1.083271 |
| N4 | H27 | 1.008499 |
| N4 | H41 | 1.007276 |
| N4 | C23 | 1.331368 |
| N5 | H40 | 1.018358 |
| N5 | H30 | 1.011248 |
| N5 | C17 | 1.354307 |
| O6 | H29 | 0.978175 |
| O6 | C26 | 1.308142 |
| O7 | C16 | 1.306337 |
| O7 | H28 | 0.964827 |
| C8 | H31 | 1.098260 |
| C8 | C15 | 1.518838 |
| C8 | C25 | 1.517134 |
| C8 | C12 | 1.522049 |
| C9 | C10 | 1.386828 |
| C9 | H32 | 1.083066 |
| C9 | C11 | 1.386954 |
| C10 | H33 | 1.085731 |
| C10 | C12 | 1.394230 |
| C11 | C13 | 1.386016 |
| C12 | C14 | 1.398228 |
| C13 | C14 | 1.385683 |
| C13 | H34 | 1.083043 |
| C14 | Cl35 | 1.726833 |
| C15 | C17 | 1.398334 |
| C15 | C16 | 1.396262 |
| C16 | N18 | 1.338571 |
| C17 | N19 | 1.342401 |
| N18 | C20 | 1.382399 |
| N18 | H39 | 1.014923 |
| N19 | H38 | 1.013182 |
| N19 | C20 | 1.389161 |
| N21 | C22 | 1.388047 |
| N21 | C23 | 1.345775 |
| N21 | H37 | 1.012981 |
| C22 | N24 | 1.379625 |
| C23 | C25 | 1.413358 |
| N24 | H36 | 1.014022 |
| N24 | C26 | 1.344785 |
| C25 | C26 | 1.388850 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2314.49206219 | Eh |
| Nuclear Repulsion | 2928.77982081 | Eh |
| Electronic Energy | -5243.27188301 | Eh |
| One Electron Energy | -8951.59461853 | Eh |
| Two Electron Energy | 3708.32273552 | Eh |
| Potential Energy | -4622.59737637 | Eh |
| Kinetic Energy | 2308.10531418 | Eh |
| Virial Ratio | 2.00276710 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.07973 | -9.81733 | 1.26240 |
| y | 3.32860 | -3.35689 | -0.02829 |
| z | 7.15846 | -6.17600 | 0.98246 |
| μ [Debye] | 4.06663 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2314.49206219 | Eh |
| Final Single Point Energy | -2314.55545949 | |
| Nuclear Repulsion | 2928.77982081 | Eh |
Report data
This HTML file
