GENERAL INFO
| Title: | /Principal_dataset/3h 3h-f-anion_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328738 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H8Cl2N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.748508 |
| S2 | C20 | 1.749985 |
| Cl3 | C11 | 1.734516 |
| N4 | C23 | 1.382374 |
| N4 | H27 | 1.010177 |
| N4 | H28 | 1.021930 |
| N5 | H29 | 1.024142 |
| N5 | H30 | 1.010516 |
| N5 | C17 | 1.377741 |
| O6 | C26 | 1.279448 |
| O7 | C16 | 1.281344 |
| C8 | C15 | 1.518451 |
| C8 | H31 | 1.093020 |
| C8 | C12 | 1.518016 |
| C8 | C25 | 1.515717 |
| C9 | H32 | 1.083233 |
| C9 | C11 | 1.382117 |
| C9 | C10 | 1.385092 |
| C10 | H33 | 1.080552 |
| C10 | C12 | 1.392626 |
| C11 | C13 | 1.381505 |
| C12 | C14 | 1.397083 |
| C13 | H34 | 1.082293 |
| C13 | C14 | 1.386172 |
| C14 | Cl35 | 1.735169 |
| C15 | C17 | 1.389189 |
| C15 | C16 | 1.423480 |
| C16 | N18 | 1.356848 |
| C17 | N19 | 1.344652 |
| N18 | C20 | 1.337463 |
| N19 | C20 | 1.341349 |
| N21 | C23 | 1.340926 |
| N21 | C22 | 1.343626 |
| C22 | N24 | 1.336089 |
| C23 | C25 | 1.394520 |
| N24 | C26 | 1.358887 |
| C25 | C26 | 1.422424 |
Solvation input
| CPCM Dielectric | -0.87813501Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| Cl | 2.3800 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2771.41941480 | Eh |
| Nuclear Repulsion | 3101.07720803 | Eh |
| Electronic Energy | -5872.49662283 | Eh |
| One Electron Energy | -10086.11808919 | Eh |
| Two Electron Energy | 4213.62146636 | Eh |
| Potential Energy | -5536.04341691 | Eh |
| Kinetic Energy | 2764.62400211 | Eh |
| Virial Ratio | 2.00245799 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.86387 | -0.29092 | 3.57295 |
| y | -1.35334 | 1.95863 | 0.60529 |
| z | -6.08300 | 19.78833 | 13.70533 |
| μ [Debye] | 36.03338 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2771.4194148 | Eh |
| Final Single Point Energy | -2771.52140421 | |
| CPCM Dielectric | -0.87813501 | Eh |
| Nuclear Repulsion | 3101.07720803 | Eh |
Report data
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