GENERAL INFO
| Title: | /Principal_dataset/3h 3h-f-anion_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328746 |
| 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 | 1.756412 |
| S2 | C20 | 1.758195 |
| Cl3 | C11 | 1.734946 |
| N4 | C23 | 1.382106 |
| N4 | H27 | 1.010231 |
| N4 | H28 | 1.030435 |
| N5 | C17 | 1.378226 |
| N5 | H30 | 1.010680 |
| N5 | H29 | 1.032244 |
| O6 | C26 | 1.266041 |
| O7 | C16 | 1.265480 |
| C8 | C15 | 1.518277 |
| C8 | H31 | 1.093510 |
| C8 | C12 | 1.517841 |
| C8 | C25 | 1.518029 |
| C9 | H32 | 1.083280 |
| C9 | C11 | 1.382241 |
| C9 | C10 | 1.384885 |
| C10 | H33 | 1.079887 |
| C10 | C12 | 1.393861 |
| C11 | C13 | 1.381020 |
| C12 | C14 | 1.397497 |
| C13 | H34 | 1.082198 |
| C13 | C14 | 1.386972 |
| C14 | Cl35 | 1.735126 |
| C15 | C17 | 1.386319 |
| C15 | C16 | 1.431871 |
| C16 | N18 | 1.367038 |
| C17 | N19 | 1.347887 |
| N18 | C20 | 1.334376 |
| N19 | C20 | 1.341705 |
| N21 | C23 | 1.343743 |
| N21 | C22 | 1.343284 |
| C22 | N24 | 1.333168 |
| C23 | C25 | 1.393710 |
| N24 | C26 | 1.367881 |
| C25 | C26 | 1.430427 |
Solvation input
| CPCM Dielectric | -0.85282635Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| Cl | 2.3800 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2771.39754873 | Eh |
| Nuclear Repulsion | 3104.01796765 | Eh |
| Electronic Energy | -5875.41551639 | Eh |
| One Electron Energy | -10091.15431720 | Eh |
| Two Electron Energy | 4215.73880081 | Eh |
| Potential Energy | -5536.21829921 | Eh |
| Kinetic Energy | 2764.82075048 | Eh |
| Virial Ratio | 2.00237874 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.60412 | -0.20300 | 3.40112 |
| y | -0.72410 | 1.26568 | 0.54158 |
| z | -6.56724 | 20.06178 | 13.49453 |
| μ [Debye] | 35.39980 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2771.39754873 | Eh |
| Final Single Point Energy | -2771.51090944 | |
| CPCM Dielectric | -0.85282635 | Eh |
| Nuclear Repulsion | 3104.01796765 | Eh |
Report data
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