GENERAL INFO
| Title: | /Principal_dataset/3k 3k-f-cation_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328652 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H14N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.647535 |
| S2 | C19 | 1.647844 |
| H3 | C11 | 1.078516 |
| N4 | H26 | 1.025143 |
| N4 | C22 | 1.441374 |
| N4 | H38 | 1.028628 |
| N4 | H27 | 1.064016 |
| N5 | H29 | 1.027301 |
| N5 | H37 | 1.027239 |
| N5 | C16 | 1.438933 |
| N5 | H28 | 1.070521 |
| O6 | C25 | 1.230089 |
| O7 | C15 | 1.230925 |
| C8 | C14 | 1.508708 |
| C8 | H30 | 1.094509 |
| C8 | C12 | 1.493019 |
| C8 | C24 | 1.502970 |
| C9 | C10 | 1.427832 |
| C9 | H31 | 1.079073 |
| C9 | C11 | 1.350752 |
| C10 | H32 | 1.079053 |
| C10 | C12 | 1.352885 |
| C11 | O13 | 1.358203 |
| C12 | O13 | 1.356528 |
| C14 | C15 | 1.446847 |
| C14 | C16 | 1.347911 |
| C15 | N17 | 1.368683 |
| C16 | N18 | 1.350439 |
| N17 | C19 | 1.360055 |
| N17 | H36 | 1.014783 |
| N18 | C19 | 1.361677 |
| N18 | H35 | 1.015836 |
| N20 | C22 | 1.348856 |
| N20 | C21 | 1.363308 |
| N20 | H34 | 1.015753 |
| C21 | N23 | 1.359583 |
| C22 | C24 | 1.349764 |
| N23 | C25 | 1.370876 |
| N23 | H33 | 1.014736 |
| C24 | C25 | 1.445129 |
Solvation input
| CPCM Dielectric | -0.36581625Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| H | 1.2000 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1853.12628775 | Eh |
| Nuclear Repulsion | 2464.83340485 | Eh |
| Electronic Energy | -4317.95969260 | Eh |
| One Electron Energy | -7390.75059227 | Eh |
| Two Electron Energy | 3072.79089967 | Eh |
| Potential Energy | -3700.18605116 | Eh |
| Kinetic Energy | 1847.05976341 | Eh |
| Virial Ratio | 2.00328442 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.70025 | -3.79373 | 0.90652 |
| y | -0.77769 | -0.75553 | -1.53322 |
| z | 9.34705 | -7.42830 | 1.91875 |
| μ [Debye] | 6.65454 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1853.12628775 | Eh |
| Final Single Point Energy | -1853.17881699 | |
| CPCM Dielectric | -0.36581625 | Eh |
| Nuclear Repulsion | 2464.83340485 | Eh |
Report data
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