GENERAL INFO
| Title: | /Principal_dataset/3j 3j-f-anion_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328699 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H8N6O2S3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C20 | 1.760100 |
| S2 | C18 | 1.759493 |
| N3 | H25 | 1.008269 |
| N3 | C21 | 1.374521 |
| N3 | H26 | 1.026922 |
| N4 | H27 | 1.032464 |
| N4 | C15 | 1.366486 |
| N4 | H28 | 1.008208 |
| O5 | C24 | 1.265704 |
| O6 | C14 | 1.268418 |
| C7 | C13 | 1.512545 |
| C7 | H29 | 1.096681 |
| C7 | C23 | 1.516218 |
| C7 | C11 | 1.509454 |
| C8 | C9 | 1.360888 |
| C8 | H30 | 1.081143 |
| C8 | S10 | 1.709789 |
| C9 | C11 | 1.425966 |
| C9 | H31 | 1.083044 |
| S10 | C12 | 1.712533 |
| C11 | C12 | 1.364824 |
| C12 | H32 | 1.079915 |
| C13 | C14 | 1.429754 |
| C13 | C15 | 1.390752 |
| C14 | N16 | 1.366815 |
| C15 | N17 | 1.349509 |
| N16 | C18 | 1.334223 |
| N17 | C18 | 1.341733 |
| N19 | C21 | 1.346511 |
| N19 | C20 | 1.342824 |
| C20 | N22 | 1.333674 |
| C21 | C23 | 1.391464 |
| N22 | C24 | 1.369615 |
| C23 | C24 | 1.427644 |
Solvation input
| CPCM Dielectric | -0.86755459Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2173.21965784 | Eh |
| Nuclear Repulsion | 2428.99935735 | Eh |
| Electronic Energy | -4602.21901519 | Eh |
| One Electron Energy | -7911.01628598 | Eh |
| Two Electron Energy | 3308.79727079 | Eh |
| Potential Energy | -4340.15562081 | Eh |
| Kinetic Energy | 2166.93596296 | Eh |
| Virial Ratio | 2.00289981 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.84292 | -0.54211 | 3.30081 |
| y | -1.30630 | 2.14793 | 0.84163 |
| z | 6.49885 | 2.27854 | 8.77739 |
| μ [Debye] | 23.93156 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2173.21965784 | Eh |
| Final Single Point Energy | -2173.27901105 | |
| CPCM Dielectric | -0.86755459 | Eh |
| Nuclear Repulsion | 2428.99935735 | Eh |
Report data
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