GENERAL INFO
| Title: | /Principal_dataset/3f 3f-f-cation_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328788 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C16H18N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.647442 |
| S2 | C20 | 1.649534 |
| H3 | C11 | 1.084020 |
| N4 | H27 | 1.024384 |
| N4 | H41 | 1.027764 |
| N4 | C23 | 1.441708 |
| N4 | H28 | 1.061259 |
| N5 | H30 | 1.024497 |
| N5 | H40 | 1.026694 |
| N5 | C17 | 1.437534 |
| N5 | H29 | 1.068822 |
| O6 | C26 | 1.231736 |
| O7 | C16 | 1.231966 |
| C8 | C12 | 1.514539 |
| C8 | C25 | 1.504775 |
| C8 | C15 | 1.510400 |
| C8 | H31 | 1.092046 |
| C9 | H32 | 1.083120 |
| C9 | C11 | 1.383781 |
| C9 | C10 | 1.387965 |
| C10 | H33 | 1.082213 |
| C10 | C12 | 1.385690 |
| C11 | C13 | 1.387562 |
| C12 | C14 | 1.405693 |
| C13 | C14 | 1.389758 |
| C13 | H34 | 1.081536 |
| C14 | O35 | 1.351028 |
| C15 | C16 | 1.445104 |
| C15 | C17 | 1.345509 |
| C16 | N18 | 1.370670 |
| C17 | N19 | 1.354541 |
| N18 | H39 | 1.014271 |
| N18 | C20 | 1.358704 |
| N19 | H38 | 1.015006 |
| N19 | C20 | 1.359433 |
| N21 | H37 | 1.015071 |
| N21 | C22 | 1.362238 |
| N21 | C23 | 1.350787 |
| C22 | N24 | 1.358292 |
| C23 | C25 | 1.349759 |
| N24 | C26 | 1.371717 |
| N24 | H36 | 1.014786 |
| C25 | C26 | 1.443952 |
| O35 | C42 | 1.418015 |
| C42 | H45 | 1.093105 |
| C42 | H43 | 1.088268 |
| C42 | H44 | 1.093198 |
Solvation input
| CPCM Dielectric | -0.38868061Eh |
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 | -1969.55501144 | Eh |
| Nuclear Repulsion | 2998.14282918 | Eh |
| Electronic Energy | -4967.69784063 | Eh |
| One Electron Energy | -8604.74793713 | Eh |
| Two Electron Energy | 3637.05009651 | Eh |
| Potential Energy | -3934.86995989 | Eh |
| Kinetic Energy | 1965.31494845 | Eh |
| Virial Ratio | 2.00215745 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.60164 | -0.01403 | 0.58761 |
| y | -0.72955 | -0.88249 | -1.61204 |
| z | 20.67776 | -18.84623 | 1.83153 |
| μ [Debye] | 6.37909 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1969.55501144 | Eh |
| Final Single Point Energy | -1969.82392065 | |
| CPCM Dielectric | -0.38868061 | Eh |
| Nuclear Repulsion | 2998.14282918 | Eh |
Report data
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