GENERAL INFO
| Title: | /Principal_dataset/3g 3g-f-cation_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328764 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H15ClN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.647203 |
| S2 | C20 | 1.648637 |
| H3 | C11 | 1.083646 |
| N4 | C23 | 1.441801 |
| N4 | H41 | 1.028670 |
| N4 | H27 | 1.025377 |
| N4 | H28 | 1.061265 |
| N5 | C17 | 1.437829 |
| N5 | H40 | 1.027585 |
| N5 | H30 | 1.025811 |
| N5 | H29 | 1.068125 |
| O6 | C26 | 1.230948 |
| O7 | C16 | 1.230432 |
| C8 | C15 | 1.510882 |
| C8 | H31 | 1.091567 |
| C8 | C12 | 1.515271 |
| C8 | C25 | 1.504773 |
| C9 | C10 | 1.385534 |
| C9 | H32 | 1.083482 |
| C9 | C11 | 1.384741 |
| C10 | H33 | 1.081125 |
| C10 | C12 | 1.390540 |
| C11 | C13 | 1.384850 |
| C12 | C14 | 1.398060 |
| C13 | H34 | 1.082957 |
| C13 | C14 | 1.384375 |
| C14 | Cl35 | 1.734757 |
| C15 | C16 | 1.448603 |
| C15 | C17 | 1.347810 |
| C16 | N18 | 1.369002 |
| C17 | N19 | 1.351838 |
| N18 | H39 | 1.014678 |
| N18 | C20 | 1.359731 |
| N19 | H38 | 1.015751 |
| N19 | C20 | 1.360886 |
| N21 | C23 | 1.348373 |
| N21 | H37 | 1.015704 |
| N21 | C22 | 1.363049 |
| C22 | N24 | 1.359106 |
| C23 | C25 | 1.351538 |
| N24 | C26 | 1.370297 |
| N24 | H36 | 1.014768 |
| C25 | C26 | 1.444829 |
Solvation input
| CPCM Dielectric | -0.36663751Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| H | 1.2000 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2314.78792451 | Eh |
| Nuclear Repulsion | 2945.65533380 | Eh |
| Electronic Energy | -5260.44325831 | Eh |
| One Electron Energy | -8981.94436519 | Eh |
| Two Electron Energy | 3721.50110688 | Eh |
| Potential Energy | -4622.83174792 | Eh |
| Kinetic Energy | 2308.04382341 | Eh |
| Virial Ratio | 2.00292200 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.48914 | -7.73869 | 1.75045 |
| y | 2.02218 | -3.06225 | -1.04007 |
| z | 4.60039 | -3.64084 | 0.95955 |
| μ [Debye] | 5.72133 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2314.78792451 | Eh |
| Final Single Point Energy | -2314.85048536 | |
| CPCM Dielectric | -0.36663751 | Eh |
| Nuclear Repulsion | 2945.6553338 | Eh |
Report data
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