GENERAL INFO
| Title: | /Principal_dataset/3l 3l-f-cation_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328628 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C14H14N6O4S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.646244 |
| S2 | C19 | 1.646734 |
| C3 | H40 | 1.103071 |
| C3 | O39 | 1.220532 |
| C3 | C11 | 1.436179 |
| N4 | H26 | 1.023998 |
| N4 | C22 | 1.439929 |
| N4 | H38 | 1.028134 |
| N4 | H27 | 1.064180 |
| N5 | C16 | 1.437977 |
| N5 | H29 | 1.025993 |
| N5 | H37 | 1.027773 |
| N5 | H28 | 1.067325 |
| O6 | C25 | 1.231110 |
| O7 | C15 | 1.231491 |
| C8 | C14 | 1.507461 |
| C8 | H30 | 1.095394 |
| C8 | C12 | 1.492046 |
| C8 | C24 | 1.503428 |
| C9 | C10 | 1.410137 |
| C9 | H31 | 1.079120 |
| C9 | C11 | 1.365730 |
| C10 | C12 | 1.363021 |
| C10 | H32 | 1.078788 |
| C11 | O13 | 1.371172 |
| C12 | O13 | 1.341817 |
| C14 | C16 | 1.347462 |
| C14 | C15 | 1.445926 |
| C15 | N17 | 1.369242 |
| C16 | N18 | 1.351531 |
| N17 | C19 | 1.359114 |
| N17 | H36 | 1.014652 |
| N18 | H35 | 1.015521 |
| N18 | C19 | 1.361840 |
| N20 | C21 | 1.363713 |
| N20 | H34 | 1.015554 |
| N20 | C22 | 1.349552 |
| C21 | N23 | 1.359471 |
| C22 | C24 | 1.348636 |
| N23 | H33 | 1.014887 |
| N23 | C25 | 1.370938 |
| C24 | C25 | 1.443107 |
Solvation input
| CPCM Dielectric | -0.43508303Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| C | 1.8500 |
| N | 1.8900 |
| O | 1.5200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1966.33317488 | Eh |
| Nuclear Repulsion | 2732.96416635 | Eh |
| Electronic Energy | -4699.29734123 | Eh |
| One Electron Energy | -8074.62803734 | Eh |
| Two Electron Energy | 3375.33069611 | Eh |
| Potential Energy | -3926.16372712 | Eh |
| Kinetic Energy | 1959.83055225 | Eh |
| Virial Ratio | 2.00331795 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.05627 | -2.69390 | 0.36237 |
| y | -2.60625 | -0.39205 | -2.99830 |
| z | 4.18005 | -5.92925 | -1.74920 |
| μ [Debye] | 8.87114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1966.33317488 | Eh |
| Final Single Point Energy | -1966.42934202 | |
| CPCM Dielectric | -0.43508303 | Eh |
| Nuclear Repulsion | 2732.96416635 | Eh |
Report data
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