GENERAL INFO
| Title: | /Principal_dataset/3g 3g-f-anion_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328766 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H9ClN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.745894 |
| S2 | C20 | 1.747343 |
| H3 | C11 | 1.083843 |
| N4 | C23 | 1.383705 |
| N4 | H27 | 1.009800 |
| N4 | H28 | 1.021023 |
| N5 | H29 | 1.023357 |
| N5 | H30 | 1.009969 |
| N5 | C17 | 1.378233 |
| O6 | C26 | 1.280925 |
| O7 | C16 | 1.283717 |
| C8 | C15 | 1.518085 |
| C8 | H31 | 1.092722 |
| C8 | C12 | 1.518411 |
| C8 | C25 | 1.514693 |
| C9 | H32 | 1.084228 |
| C9 | C11 | 1.385803 |
| C9 | C10 | 1.386289 |
| C10 | H33 | 1.081075 |
| C10 | C12 | 1.393267 |
| C11 | C13 | 1.384910 |
| C12 | C14 | 1.397352 |
| C13 | H34 | 1.083281 |
| C13 | C14 | 1.386194 |
| C14 | Cl35 | 1.739246 |
| C15 | C17 | 1.387893 |
| C15 | C16 | 1.421852 |
| C16 | N18 | 1.356914 |
| C17 | N19 | 1.345519 |
| N18 | C20 | 1.338496 |
| N19 | C20 | 1.341653 |
| N21 | C23 | 1.341973 |
| N21 | C22 | 1.344318 |
| C22 | N24 | 1.336918 |
| C23 | C25 | 1.392646 |
| N24 | C26 | 1.358834 |
| C25 | C26 | 1.421153 |
Solvation input
| CPCM Dielectric | -0.91777864Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| H | 1.2000 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2312.00001141 | Eh |
| Nuclear Repulsion | 2767.38371353 | Eh |
| Electronic Energy | -5079.38372494 | Eh |
| One Electron Energy | -8781.42272380 | Eh |
| Two Electron Energy | 3702.03899886 | Eh |
| Potential Energy | -4617.38164248 | Eh |
| Kinetic Energy | 2305.38163107 | Eh |
| Virial Ratio | 2.00287084 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.84867 | -7.17502 | 2.67365 |
| y | 2.55531 | -2.59369 | -0.03838 |
| z | 8.79553 | 2.62636 | 11.42189 |
| μ [Debye] | 29.81708 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2312.00001141 | Eh |
| Final Single Point Energy | -2312.06609401 | |
| CPCM Dielectric | -0.91777864 | Eh |
| Nuclear Repulsion | 2767.38371353 | Eh |
Report data
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