GENERAL INFO
| Title: | /Principal_dataset/3f 3f-f-anion_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328783 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C16H12N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.746338 |
| S2 | C20 | 1.749234 |
| H3 | C11 | 1.084497 |
| N4 | H27 | 1.009641 |
| N4 | C23 | 1.383214 |
| N4 | H28 | 1.020664 |
| N5 | H30 | 1.010048 |
| N5 | C17 | 1.378776 |
| N5 | H29 | 1.022507 |
| O6 | C26 | 1.281002 |
| O7 | C16 | 1.284960 |
| C8 | C25 | 1.514128 |
| C8 | C12 | 1.519574 |
| C8 | C15 | 1.519428 |
| C8 | H31 | 1.092565 |
| C9 | H32 | 1.084196 |
| C9 | C11 | 1.382322 |
| C9 | C10 | 1.390865 |
| C10 | H33 | 1.081958 |
| C10 | C12 | 1.386738 |
| C11 | C13 | 1.389438 |
| C12 | C14 | 1.407777 |
| C13 | H34 | 1.081829 |
| C13 | C14 | 1.390089 |
| C14 | O35 | 1.358640 |
| C15 | C17 | 1.387579 |
| C15 | C16 | 1.421722 |
| C16 | N18 | 1.357067 |
| C17 | N19 | 1.346061 |
| N18 | C20 | 1.338672 |
| N19 | C20 | 1.341553 |
| N21 | C22 | 1.344454 |
| N21 | C23 | 1.342253 |
| C22 | N24 | 1.337252 |
| C23 | C25 | 1.391890 |
| N24 | C26 | 1.359685 |
| C25 | C26 | 1.420987 |
| O35 | C36 | 1.413436 |
| C36 | H39 | 1.094298 |
| C36 | H37 | 1.089024 |
| C36 | H38 | 1.094172 |
Solvation input
| CPCM Dielectric | -0.93446543Eh |
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 | -1966.97864583 | Eh |
| Nuclear Repulsion | 2775.50424640 | Eh |
| Electronic Energy | -4742.48289223 | Eh |
| One Electron Energy | -8318.68792864 | Eh |
| Two Electron Energy | 3576.20503641 | Eh |
| Potential Energy | -3927.40743405 | Eh |
| Kinetic Energy | 1960.42878822 | Eh |
| Virial Ratio | 2.00334103 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.45578 | 0.83187 | 1.28765 |
| y | 1.79790 | -0.99563 | 0.80227 |
| z | 24.20456 | -12.15071 | 12.05385 |
| μ [Debye] | 30.88018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1966.97864583 | Eh |
| Final Single Point Energy | -1967.04434058 | |
| CPCM Dielectric | -0.93446543 | Eh |
| Nuclear Repulsion | 2775.5042464 | Eh |
Report data
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