GENERAL INFO
| Title: | /Principal_dataset/3d 3d-f-cation_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328821 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H16N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.647458 |
| S2 | C20 | 1.648498 |
| O3 | H42 | 0.965545 |
| O3 | C11 | 1.360390 |
| N4 | C23 | 1.440572 |
| N4 | H41 | 1.027820 |
| N4 | H27 | 1.024188 |
| N4 | H28 | 1.063438 |
| N5 | H29 | 1.070907 |
| N5 | H40 | 1.028155 |
| N5 | H30 | 1.024709 |
| N5 | C17 | 1.437068 |
| O6 | C26 | 1.232258 |
| O7 | C16 | 1.232160 |
| C8 | C15 | 1.508841 |
| C8 | H31 | 1.092396 |
| C8 | C25 | 1.505391 |
| C8 | C12 | 1.517256 |
| C9 | C10 | 1.385422 |
| C9 | C11 | 1.387986 |
| C9 | H32 | 1.085024 |
| C10 | H33 | 1.083591 |
| C10 | C12 | 1.388283 |
| C11 | C13 | 1.389899 |
| C12 | C14 | 1.393837 |
| C13 | H34 | 1.083614 |
| C13 | C14 | 1.383104 |
| C14 | H35 | 1.085652 |
| C15 | C16 | 1.446002 |
| C15 | C17 | 1.347858 |
| C16 | N18 | 1.370433 |
| C17 | N19 | 1.353403 |
| N18 | H39 | 1.014360 |
| N18 | C20 | 1.358729 |
| N19 | H38 | 1.015233 |
| N19 | C20 | 1.360412 |
| N21 | C23 | 1.350638 |
| N21 | H37 | 1.015105 |
| N21 | C22 | 1.362019 |
| C22 | N24 | 1.358720 |
| C23 | C25 | 1.349186 |
| N24 | H36 | 1.014791 |
| N24 | C26 | 1.371473 |
| C25 | C26 | 1.443313 |
Solvation input
| CPCM Dielectric | -0.39049918Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1930.48739358 | Eh |
| Nuclear Repulsion | 2726.51891381 | Eh |
| Electronic Energy | -4657.00630739 | Eh |
| One Electron Energy | -8014.71612498 | Eh |
| Two Electron Energy | 3357.70981760 | Eh |
| Potential Energy | -3854.40100697 | Eh |
| Kinetic Energy | 1923.91361339 | Eh |
| Virial Ratio | 2.00341688 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.24951 | -3.39219 | 0.85731 |
| y | -1.36023 | -0.71798 | -2.07820 |
| z | 12.07863 | -11.32579 | 0.75284 |
| μ [Debye] | 6.02609 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1930.48739358 | Eh |
| Final Single Point Energy | -1930.56571506 | |
| CPCM Dielectric | -0.39049918 | Eh |
| Nuclear Repulsion | 2726.51891381 | Eh |
Report data
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