GENERAL INFO
| Title: | /Principal_dataset/3a 3a-f-anion_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328906 |
| 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 | 1.747572 |
| S2 | C20 | 1.747565 |
| Cl3 | C11 | 1.738146 |
| N4 | C23 | 1.370966 |
| N4 | H27 | 1.007139 |
| N4 | H28 | 1.018721 |
| N5 | H29 | 1.025297 |
| N5 | C17 | 1.361588 |
| N5 | H30 | 1.006820 |
| O6 | C26 | 1.284725 |
| O7 | C16 | 1.287412 |
| C8 | C15 | 1.511365 |
| C8 | H31 | 1.095722 |
| C8 | C25 | 1.517052 |
| C8 | C12 | 1.516794 |
| C9 | C10 | 1.383512 |
| C9 | H32 | 1.083374 |
| C9 | C11 | 1.386269 |
| C10 | C12 | 1.394545 |
| C10 | H33 | 1.084808 |
| C11 | C13 | 1.381987 |
| C12 | C14 | 1.389420 |
| C13 | C14 | 1.388773 |
| C13 | H34 | 1.083348 |
| C14 | H35 | 1.083680 |
| C15 | C16 | 1.418656 |
| C15 | C17 | 1.393439 |
| C16 | N18 | 1.358074 |
| C17 | N19 | 1.346253 |
| N18 | C20 | 1.338456 |
| N19 | C20 | 1.342560 |
| N21 | C23 | 1.343127 |
| N21 | C22 | 1.343623 |
| C22 | N24 | 1.337246 |
| C23 | C25 | 1.394098 |
| N24 | C26 | 1.359125 |
| C25 | C26 | 1.417747 |
Solvation input
| CPCM Dielectric | -0.89760915Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -2312.01022021 | Eh |
| Nuclear Repulsion | 2671.28129094 | Eh |
| Electronic Energy | -4983.29151115 | Eh |
| One Electron Energy | -8586.32916578 | Eh |
| Two Electron Energy | 3603.03765463 | Eh |
| Potential Energy | -4617.41027324 | Eh |
| Kinetic Energy | 2305.40005303 | Eh |
| Virial Ratio | 2.00286725 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.75203 | 4.66006 | 3.90803 |
| y | -3.17061 | 4.11087 | 0.94026 |
| z | -1.01142 | 12.06592 | 11.05450 |
| μ [Debye] | 29.89816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2312.01022021 | Eh |
| Final Single Point Energy | -2312.07191029 | |
| CPCM Dielectric | -0.89760915 | Eh |
| Nuclear Repulsion | 2671.28129094 | Eh |
Report data
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