GENERAL INFO
| Title: | /Principal_dataset/3n 3n-f-cation_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328592 |
| 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 | 1.648738 |
| S2 | C14 | 1.649176 |
| N3 | H21 | 1.023928 |
| N3 | H31 | 1.027523 |
| N3 | C17 | 1.440519 |
| N3 | H22 | 1.064207 |
| N4 | H23 | 1.068492 |
| N4 | C11 | 1.438687 |
| N4 | H30 | 1.026454 |
| N4 | H24 | 1.024943 |
| O5 | C20 | 1.232825 |
| O6 | C10 | 1.232427 |
| C7 | H25 | 1.090392 |
| C7 | C9 | 1.508502 |
| C7 | C19 | 1.506791 |
| C7 | C8 | 1.528316 |
| C8 | H33 | 1.090610 |
| C8 | H32 | 1.088023 |
| C8 | H34 | 1.091712 |
| C9 | C10 | 1.447218 |
| C9 | C11 | 1.346839 |
| C10 | N12 | 1.370806 |
| C11 | N13 | 1.354463 |
| N12 | H29 | 1.014299 |
| N12 | C14 | 1.358346 |
| N13 | H28 | 1.015105 |
| N13 | C14 | 1.359526 |
| N15 | C16 | 1.360794 |
| N15 | H27 | 1.014966 |
| N15 | C17 | 1.352219 |
| C16 | N18 | 1.358637 |
| C17 | C19 | 1.348258 |
| N18 | H26 | 1.014623 |
| N18 | C20 | 1.372257 |
| C19 | C20 | 1.443105 |
Solvation input
| CPCM Dielectric | -0.39020697Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1663.73895304 | Eh |
| Nuclear Repulsion | 1912.04300984 | Eh |
| Electronic Energy | -3575.78196287 | Eh |
| One Electron Energy | -6035.84882873 | Eh |
| Two Electron Energy | 2460.06686586 | Eh |
| Potential Energy | -3322.31510705 | Eh |
| Kinetic Energy | 1658.57615401 | Eh |
| Virial Ratio | 2.00311279 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.96730 | -2.78739 | 1.17991 |
| y | -1.66873 | 0.39216 | -1.27657 |
| z | 13.63830 | -9.18733 | 4.45097 |
| μ [Debye] | 12.14569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1663.73895304 | Eh |
| Final Single Point Energy | -1663.78530795 | |
| CPCM Dielectric | -0.39020697 | Eh |
| Nuclear Repulsion | 1912.04300984 | Eh |
Report data
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