GENERAL INFO
| Title: | /Principal_dataset/3b 3b-f-cation |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328886 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H16N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.610218 |
| S2 | C20 | 1.608317 |
| H3 | C11 | 1.083256 |
| N4 | H27 | 1.008644 |
| N4 | H41 | 1.007838 |
| N4 | C23 | 1.331338 |
| N5 | H40 | 1.018970 |
| N5 | H30 | 1.010948 |
| N5 | C17 | 1.348258 |
| O6 | H29 | 0.974904 |
| O6 | C26 | 1.309581 |
| O7 | H28 | 0.964561 |
| O7 | C16 | 1.308738 |
| C8 | H31 | 1.099871 |
| C8 | C15 | 1.520575 |
| C8 | C25 | 1.516739 |
| C8 | C12 | 1.526754 |
| C9 | C10 | 1.390345 |
| C9 | H32 | 1.083431 |
| C9 | C11 | 1.385671 |
| C10 | H33 | 1.085307 |
| C10 | C12 | 1.392271 |
| C11 | C13 | 1.389917 |
| C12 | C14 | 1.394582 |
| C13 | C14 | 1.384738 |
| C13 | H34 | 1.083433 |
| C14 | H35 | 1.086053 |
| C15 | C17 | 1.402216 |
| C15 | C16 | 1.393034 |
| C16 | N18 | 1.339082 |
| C17 | N19 | 1.343197 |
| N18 | C20 | 1.382508 |
| N18 | H39 | 1.014869 |
| N19 | H38 | 1.013236 |
| N19 | C20 | 1.390090 |
| N21 | C22 | 1.388593 |
| N21 | C23 | 1.345890 |
| N21 | H37 | 1.013047 |
| C22 | N24 | 1.380422 |
| C23 | C25 | 1.412825 |
| N24 | H36 | 1.014096 |
| N24 | C26 | 1.344143 |
| C25 | C26 | 1.388445 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1855.02379052 | Eh |
| Nuclear Repulsion | 2571.13565056 | Eh |
| Electronic Energy | -4426.15944108 | Eh |
| One Electron Energy | -7605.18346681 | Eh |
| Two Electron Energy | 3179.02402573 | Eh |
| Potential Energy | -3704.29421790 | Eh |
| Kinetic Energy | 1849.27042738 | Eh |
| Virial Ratio | 2.00311115 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.39752 | -5.80627 | 0.59125 |
| y | -1.24957 | 0.58965 | -0.65992 |
| z | 17.46446 | -15.72262 | 1.74184 |
| μ [Debye] | 4.96730 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1855.02379052 | Eh |
| Final Single Point Energy | -1855.0849998 | |
| Nuclear Repulsion | 2571.13565056 | Eh |
Report data
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