GENERAL INFO
| Title: | /Principal_dataset/3k 3k-f-cation_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328662 |
| 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 | 1.647059 |
| S2 | C19 | 1.647686 |
| H3 | C11 | 1.078041 |
| N4 | H26 | 1.024034 |
| N4 | H38 | 1.027988 |
| N4 | C22 | 1.440454 |
| N4 | H27 | 1.064156 |
| N5 | C16 | 1.438064 |
| N5 | H37 | 1.027465 |
| N5 | H29 | 1.025653 |
| N5 | H28 | 1.066872 |
| O6 | C25 | 1.230708 |
| O7 | C15 | 1.231783 |
| C8 | C14 | 1.508891 |
| C8 | H30 | 1.094547 |
| C8 | C24 | 1.503197 |
| C8 | C12 | 1.492238 |
| C9 | C10 | 1.428239 |
| C9 | H31 | 1.078871 |
| C9 | C11 | 1.350352 |
| C10 | H32 | 1.078869 |
| C10 | C12 | 1.352303 |
| C11 | O13 | 1.362295 |
| C12 | O13 | 1.360753 |
| C14 | C15 | 1.445164 |
| C14 | C16 | 1.346903 |
| C15 | N17 | 1.370025 |
| C16 | N18 | 1.352176 |
| N17 | C19 | 1.359091 |
| N17 | H36 | 1.014545 |
| N18 | C19 | 1.361292 |
| N18 | H35 | 1.015328 |
| N20 | C21 | 1.363033 |
| N20 | H34 | 1.015176 |
| N20 | C22 | 1.350101 |
| C21 | N23 | 1.358830 |
| C22 | C24 | 1.348467 |
| N23 | C25 | 1.372160 |
| N23 | H33 | 1.014845 |
| C24 | C25 | 1.443770 |
Solvation input
| CPCM Dielectric | -0.38699587Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| H | 1.2000 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1853.01683765 | Eh |
| Nuclear Repulsion | 2434.83707745 | Eh |
| Electronic Energy | -4287.85391510 | Eh |
| One Electron Energy | -7330.94594257 | Eh |
| Two Electron Energy | 3043.09202747 | Eh |
| Potential Energy | -3699.13476514 | Eh |
| Kinetic Energy | 1846.11792749 | Eh |
| Virial Ratio | 2.00373698 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.76483 | -3.83395 | 0.93087 |
| y | -0.81401 | -0.77472 | -1.58873 |
| z | 9.60069 | -7.40229 | 2.19840 |
| μ [Debye] | 7.28904 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1853.01683765 | Eh |
| Final Single Point Energy | -1853.17146269 | |
| CPCM Dielectric | -0.38699587 | Eh |
| Nuclear Repulsion | 2434.83707745 | Eh |
Report data
This HTML file
