GENERAL INFO
| Title: | /Principal_dataset/3b 3b-f-cation_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328870 |
| 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 | 1.647273 |
| S2 | C20 | 1.648228 |
| H3 | C11 | 1.083797 |
| N4 | C23 | 1.440523 |
| N4 | H41 | 1.027896 |
| N4 | H27 | 1.024212 |
| N4 | H28 | 1.063485 |
| N5 | H29 | 1.071078 |
| N5 | H40 | 1.028284 |
| N5 | H30 | 1.024829 |
| N5 | C17 | 1.437042 |
| O6 | C26 | 1.232219 |
| O7 | C16 | 1.232000 |
| C8 | C15 | 1.508421 |
| C8 | H31 | 1.092663 |
| C8 | C12 | 1.518149 |
| C8 | C25 | 1.504875 |
| C9 | C10 | 1.387728 |
| C9 | H32 | 1.083992 |
| C9 | C11 | 1.386181 |
| C10 | C12 | 1.388869 |
| C10 | H33 | 1.083558 |
| C11 | C13 | 1.387827 |
| C12 | C14 | 1.393418 |
| C13 | C14 | 1.386224 |
| C13 | H34 | 1.083855 |
| C14 | H35 | 1.085601 |
| C15 | C16 | 1.446198 |
| C15 | C17 | 1.347893 |
| C16 | N18 | 1.370302 |
| C17 | N19 | 1.353146 |
| N18 | C20 | 1.358722 |
| N18 | H39 | 1.014386 |
| N19 | C20 | 1.360651 |
| N19 | H38 | 1.015252 |
| N21 | C23 | 1.350492 |
| N21 | H37 | 1.015128 |
| N21 | C22 | 1.362187 |
| C22 | N24 | 1.358865 |
| C23 | C25 | 1.349127 |
| N24 | H36 | 1.014816 |
| N24 | C26 | 1.371280 |
| C25 | C26 | 1.443203 |
Solvation input
| CPCM Dielectric | -0.38244593Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| H | 1.2000 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1855.31671552 | Eh |
| Nuclear Repulsion | 2573.98974598 | Eh |
| Electronic Energy | -4429.30646150 | Eh |
| One Electron Energy | -7607.31371460 | Eh |
| Two Electron Energy | 3178.00725310 | Eh |
| Potential Energy | -3704.46417239 | Eh |
| Kinetic Energy | 1849.14745687 | Eh |
| Virial Ratio | 2.00333627 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.56833 | -4.14773 | 0.42059 |
| y | -0.61733 | -1.19901 | -1.81634 |
| z | 15.25506 | -13.44131 | 1.81375 |
| μ [Debye] | 6.61144 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1855.31671552 | Eh |
| Final Single Point Energy | -1855.3741432 | |
| CPCM Dielectric | -0.38244593 | Eh |
| Nuclear Repulsion | 2573.98974598 | Eh |
Report data
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