GENERAL INFO
| Title: | /Principal_dataset/3h 3h-f-cation_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328731 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H14Cl2N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.646867 |
| S2 | C20 | 1.648311 |
| Cl3 | C11 | 1.726157 |
| N4 | C23 | 1.441788 |
| N4 | H41 | 1.028768 |
| N4 | H27 | 1.025453 |
| N4 | H28 | 1.060850 |
| N5 | C17 | 1.438000 |
| N5 | H40 | 1.027626 |
| N5 | H30 | 1.025930 |
| N5 | H29 | 1.067579 |
| O6 | C26 | 1.231088 |
| O7 | C16 | 1.230314 |
| C8 | C15 | 1.511111 |
| C8 | H31 | 1.091600 |
| C8 | C12 | 1.514343 |
| C8 | C25 | 1.504656 |
| C9 | C10 | 1.383798 |
| C9 | H32 | 1.082471 |
| C9 | C11 | 1.382526 |
| C10 | H33 | 1.080808 |
| C10 | C12 | 1.389651 |
| C11 | C13 | 1.383164 |
| C12 | C14 | 1.397744 |
| C13 | H34 | 1.081980 |
| C13 | C14 | 1.383361 |
| C14 | Cl35 | 1.730544 |
| C15 | C16 | 1.448973 |
| C15 | C17 | 1.348051 |
| C16 | N18 | 1.368838 |
| C17 | N19 | 1.351579 |
| N18 | H39 | 1.014689 |
| N18 | C20 | 1.359723 |
| N19 | H38 | 1.015834 |
| N19 | C20 | 1.361159 |
| N21 | C23 | 1.348042 |
| N21 | H37 | 1.015756 |
| N21 | C22 | 1.363355 |
| C22 | N24 | 1.359295 |
| C23 | C25 | 1.351650 |
| N24 | C26 | 1.370007 |
| N24 | H36 | 1.014799 |
| C25 | C26 | 1.444479 |
Solvation input
| CPCM Dielectric | -0.37530746Eh |
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 | -2774.25525670 | Eh |
| Nuclear Repulsion | 3245.57003583 | Eh |
| Electronic Energy | -6019.82529253 | Eh |
| One Electron Energy | -10212.47064458 | Eh |
| Two Electron Energy | 4192.64535205 | Eh |
| Potential Energy | -5541.21044010 | Eh |
| Kinetic Energy | 2766.95518341 | Eh |
| Virial Ratio | 2.00263831 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.58748 | -1.85805 | 0.72942 |
| y | -2.85103 | 1.02475 | -1.82627 |
| z | -13.00253 | 11.41344 | -1.58909 |
| μ [Debye] | 6.42655 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2774.2552567 | Eh |
| Final Single Point Energy | -2774.31919075 | |
| CPCM Dielectric | -0.37530746 | Eh |
| Nuclear Repulsion | 3245.57003583 | Eh |
Report data
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