GENERAL INFO
| Title: | /Principal_dataset/3n 3n-f-cation |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328601 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C10H14N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C16 | 1.607970 |
| S2 | C14 | 1.606992 |
| N3 | C17 | 1.355897 |
| N3 | H21 | 1.011120 |
| N3 | H31 | 1.009165 |
| N4 | C11 | 1.360852 |
| N4 | H30 | 1.010713 |
| N4 | H24 | 1.011907 |
| O5 | H23 | 0.977126 |
| O5 | C20 | 1.304171 |
| O6 | C10 | 1.306734 |
| O6 | H22 | 0.970082 |
| C7 | H25 | 1.093580 |
| C7 | C9 | 1.522604 |
| C7 | C19 | 1.517374 |
| C7 | C8 | 1.535089 |
| C8 | H33 | 1.090742 |
| C8 | H32 | 1.091885 |
| C8 | H34 | 1.093163 |
| C9 | C10 | 1.399262 |
| C9 | C11 | 1.396835 |
| C10 | N12 | 1.336958 |
| C11 | N13 | 1.342945 |
| N12 | H29 | 1.015180 |
| N12 | C14 | 1.384288 |
| N13 | H28 | 1.013587 |
| N13 | C14 | 1.391219 |
| N15 | C17 | 1.343009 |
| N15 | C16 | 1.391111 |
| N15 | H27 | 1.013342 |
| C16 | N18 | 1.383463 |
| C17 | C19 | 1.399772 |
| N18 | H26 | 1.014927 |
| N18 | C20 | 1.339780 |
| C19 | C20 | 1.396740 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1663.39980307 | Eh |
| Nuclear Repulsion | 1912.80072093 | Eh |
| Electronic Energy | -3576.20052400 | Eh |
| One Electron Energy | -6040.43768004 | Eh |
| Two Electron Energy | 2464.23715604 | Eh |
| Potential Energy | -3322.14074364 | Eh |
| Kinetic Energy | 1658.74094057 | Eh |
| Virial Ratio | 2.00280867 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.63299 | -4.00004 | 0.63296 |
| y | -2.36887 | 1.61469 | -0.75419 |
| z | 15.73094 | -12.93160 | 2.79934 |
| μ [Debye] | 7.54265 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1663.39980307 | Eh |
| Final Single Point Energy | -1663.47933843 | |
| Nuclear Repulsion | 1912.80072093 | Eh |
Report data
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