GENERAL INFO
| Title: | /Principal_dataset/3k 3k-f-cation |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328669 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H14N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.609673 |
| S2 | C19 | 1.607428 |
| H3 | C11 | 1.078255 |
| N4 | C22 | 1.332778 |
| N4 | H26 | 1.008906 |
| N4 | H38 | 1.007570 |
| N5 | H37 | 1.020578 |
| N5 | H29 | 1.011290 |
| N5 | C16 | 1.351465 |
| O6 | C25 | 1.307457 |
| O6 | H28 | 0.962671 |
| O7 | C15 | 1.306750 |
| O7 | H27 | 0.970240 |
| C8 | C14 | 1.520341 |
| C8 | H30 | 1.101023 |
| C8 | C12 | 1.497813 |
| C8 | C24 | 1.516676 |
| C9 | C11 | 1.352590 |
| C9 | C10 | 1.426689 |
| C9 | H31 | 1.078367 |
| C10 | C12 | 1.361669 |
| C10 | H32 | 1.079906 |
| C11 | O13 | 1.356231 |
| C12 | O13 | 1.353288 |
| C14 | C16 | 1.403622 |
| C14 | C15 | 1.393094 |
| C15 | N17 | 1.339057 |
| C16 | N18 | 1.341503 |
| N17 | H36 | 1.015056 |
| N17 | C19 | 1.382591 |
| N18 | H35 | 1.013333 |
| N18 | C19 | 1.391145 |
| N20 | C22 | 1.344968 |
| N20 | H34 | 1.013157 |
| N20 | C21 | 1.388998 |
| C21 | N23 | 1.380828 |
| C22 | C24 | 1.412783 |
| N23 | H33 | 1.014228 |
| N23 | C25 | 1.343782 |
| C24 | C25 | 1.388698 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1852.78968626 | Eh |
| Nuclear Repulsion | 2464.83340485 | Eh |
| Electronic Energy | -4317.62309111 | Eh |
| One Electron Energy | -7394.16603210 | Eh |
| Two Electron Energy | 3076.54294099 | Eh |
| Potential Energy | -3700.00893911 | Eh |
| Kinetic Energy | 1847.21925285 | Eh |
| Virial Ratio | 2.00301558 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.00794 | -6.52683 | 0.48111 |
| y | -0.88559 | 0.11309 | -0.77250 |
| z | 11.91695 | -9.11634 | 2.80061 |
| μ [Debye] | 7.48499 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1852.78968626 | Eh |
| Final Single Point Energy | -1852.87961926 | |
| Nuclear Repulsion | 2464.83340485 | Eh |
Report data
This HTML file
