GENERAL INFO
| Title: | /Principal_dataset/3c 3c-f-cation_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328849 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H15FN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.647088 |
| S2 | C20 | 1.648149 |
| F3 | C11 | 1.343757 |
| N4 | C23 | 1.440470 |
| N4 | H41 | 1.027920 |
| N4 | H27 | 1.024231 |
| N4 | H28 | 1.063402 |
| N5 | H29 | 1.071215 |
| N5 | H40 | 1.027910 |
| N5 | H30 | 1.024895 |
| N5 | C17 | 1.437133 |
| O6 | C26 | 1.232319 |
| O7 | C16 | 1.231959 |
| C8 | C15 | 1.508456 |
| C8 | H31 | 1.092488 |
| C8 | C12 | 1.518082 |
| C8 | C25 | 1.505079 |
| C9 | C10 | 1.386377 |
| C9 | H32 | 1.083094 |
| C9 | C11 | 1.377950 |
| C10 | C12 | 1.388899 |
| C10 | H33 | 1.083015 |
| C11 | C13 | 1.379809 |
| C12 | C14 | 1.393312 |
| C13 | C14 | 1.385136 |
| C13 | H34 | 1.082999 |
| C14 | H35 | 1.085162 |
| C15 | C16 | 1.446369 |
| C15 | C17 | 1.347950 |
| C16 | N18 | 1.370234 |
| C17 | N19 | 1.353142 |
| N18 | C20 | 1.358759 |
| N18 | H39 | 1.014391 |
| N19 | C20 | 1.360676 |
| N19 | H38 | 1.015284 |
| N21 | C23 | 1.350299 |
| N21 | H37 | 1.015149 |
| N21 | C22 | 1.362369 |
| C22 | N24 | 1.358883 |
| C23 | C25 | 1.349294 |
| N24 | H36 | 1.014826 |
| N24 | C26 | 1.371094 |
| C25 | C26 | 1.443098 |
Solvation input
| CPCM Dielectric | -0.37899981Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1954.42442992 | Eh |
| Nuclear Repulsion | 2737.16664229 | Eh |
| Electronic Energy | -4691.59107221 | Eh |
| One Electron Energy | -8069.95255928 | Eh |
| Two Electron Energy | 3378.36148707 | Eh |
| Potential Energy | -3903.42810897 | Eh |
| Kinetic Energy | 1949.00367905 | Eh |
| Virial Ratio | 2.00278129 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.51708 | 0.29158 | -0.22550 |
| y | -4.13971 | 1.78411 | -2.35559 |
| z | 1.38595 | -1.26623 | 0.11972 |
| μ [Debye] | 6.02251 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1954.42442992 | Eh |
| Final Single Point Energy | -1954.56714701 | |
| CPCM Dielectric | -0.37899981 | Eh |
| Nuclear Repulsion | 2737.16664229 | Eh |
Report data
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