GENERAL INFO
| Title: | /Principal_dataset/3h 3h-f-anion_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328724 |
| 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 | 1.745500 |
| S2 | C20 | 1.746965 |
| Cl3 | C11 | 1.733258 |
| N4 | C23 | 1.383163 |
| N4 | H27 | 1.009755 |
| N4 | H28 | 1.021240 |
| N5 | H29 | 1.023571 |
| N5 | H30 | 1.009929 |
| N5 | C17 | 1.377826 |
| O6 | C26 | 1.281040 |
| O7 | C16 | 1.283551 |
| C8 | C15 | 1.517892 |
| C8 | H31 | 1.092858 |
| C8 | C12 | 1.517371 |
| C8 | C25 | 1.514708 |
| C9 | H32 | 1.082855 |
| C9 | C11 | 1.382126 |
| C9 | C10 | 1.385127 |
| C10 | H33 | 1.080684 |
| C10 | C12 | 1.392215 |
| C11 | C13 | 1.381585 |
| C12 | C14 | 1.396880 |
| C13 | H34 | 1.082011 |
| C13 | C14 | 1.385749 |
| C14 | Cl35 | 1.734624 |
| C15 | C17 | 1.388117 |
| C15 | C16 | 1.421797 |
| C16 | N18 | 1.356777 |
| C17 | N19 | 1.345249 |
| N18 | C20 | 1.338589 |
| N19 | C20 | 1.341869 |
| N21 | C23 | 1.341679 |
| N21 | C22 | 1.344486 |
| C22 | N24 | 1.337081 |
| C23 | C25 | 1.392968 |
| N24 | C26 | 1.358653 |
| C25 | C26 | 1.420893 |
Solvation input
| CPCM Dielectric | -0.89687811Eh |
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 | -2771.43212808 | Eh |
| Nuclear Repulsion | 3104.73571910 | Eh |
| Electronic Energy | -5876.16784718 | Eh |
| One Electron Energy | -10093.52912464 | Eh |
| Two Electron Energy | 4217.36127746 | Eh |
| Potential Energy | -5536.19469954 | Eh |
| Kinetic Energy | 2764.76257146 | Eh |
| Virial Ratio | 2.00241234 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.98280 | -0.33957 | 3.64323 |
| y | -1.57068 | 2.16063 | 0.58994 |
| z | -5.93036 | 19.79721 | 13.86685 |
| μ [Debye] | 36.47377 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2771.43212808 | Eh |
| Final Single Point Energy | -2771.53604772 | |
| CPCM Dielectric | -0.89687811 | Eh |
| Nuclear Repulsion | 3104.7357191 | Eh |
Report data
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