GENERAL INFO
| Title: | /Principal_dataset/3c 3c-f-anion_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328844 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H9FN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.758736 |
| S2 | C20 | 1.758534 |
| F3 | C11 | 1.354565 |
| N4 | C23 | 1.376828 |
| N4 | H27 | 1.009045 |
| N4 | H28 | 1.029267 |
| N5 | C17 | 1.367758 |
| N5 | H29 | 1.034317 |
| N5 | H30 | 1.008731 |
| O6 | C26 | 1.265208 |
| O7 | C16 | 1.268516 |
| C8 | C15 | 1.514733 |
| C8 | H31 | 1.096547 |
| C8 | C25 | 1.516009 |
| C8 | C12 | 1.521192 |
| C9 | C10 | 1.386962 |
| C9 | H32 | 1.084185 |
| C9 | C11 | 1.379312 |
| C10 | C12 | 1.393513 |
| C10 | H33 | 1.083823 |
| C11 | C13 | 1.377296 |
| C12 | C14 | 1.392302 |
| C13 | H34 | 1.084193 |
| C13 | C14 | 1.389140 |
| C14 | H35 | 1.083652 |
| C15 | C16 | 1.430242 |
| C15 | C17 | 1.390964 |
| C16 | N18 | 1.367168 |
| C17 | N19 | 1.349062 |
| N18 | C20 | 1.334431 |
| N19 | C20 | 1.341256 |
| N21 | C23 | 1.346740 |
| N21 | C22 | 1.342757 |
| C22 | N24 | 1.332618 |
| C23 | C25 | 1.391445 |
| N24 | C26 | 1.367597 |
| C25 | C26 | 1.428766 |
Solvation input
| CPCM Dielectric | -0.87447812Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1951.61817378 | Eh |
| Nuclear Repulsion | 2557.99639272 | Eh |
| Electronic Energy | -4509.61456651 | Eh |
| One Electron Energy | -7861.38305465 | Eh |
| Two Electron Energy | 3351.76848814 | Eh |
| Potential Energy | -3897.90617384 | Eh |
| Kinetic Energy | 1946.28800006 | Eh |
| Virial Ratio | 2.00273864 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.94758 | 2.42536 | 3.37294 |
| y | -2.16620 | 2.58791 | 0.42171 |
| z | 4.03212 | 5.80712 | 9.83924 |
| μ [Debye] | 26.45977 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1951.61817378 | Eh |
| Final Single Point Energy | -1951.76601661 | |
| CPCM Dielectric | -0.87447812 | Eh |
| Nuclear Repulsion | 2557.99639272 | Eh |
Report data
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