GENERAL INFO
| Title: | /Principal_dataset/3o 3o-f-cation_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328565 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H20N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C16 | 1.649360 |
| S2 | C14 | 1.649880 |
| N3 | C17 | 1.441227 |
| N3 | H31 | 1.028196 |
| N3 | H21 | 1.025082 |
| N3 | H22 | 1.064002 |
| N4 | H24 | 1.026095 |
| N4 | H30 | 1.027550 |
| N4 | C11 | 1.438776 |
| N4 | H23 | 1.071077 |
| O5 | C20 | 1.232055 |
| O6 | C10 | 1.231377 |
| C7 | C8 | 1.534180 |
| C7 | C19 | 1.506309 |
| C7 | C9 | 1.508376 |
| C7 | H25 | 1.089661 |
| C8 | H33 | 1.095419 |
| C8 | H32 | 1.090498 |
| C8 | C34 | 1.528609 |
| C9 | C11 | 1.348559 |
| C9 | C10 | 1.450593 |
| C10 | N12 | 1.369966 |
| C11 | N13 | 1.353189 |
| N12 | H29 | 1.014426 |
| N12 | C14 | 1.358331 |
| N13 | H28 | 1.015561 |
| N13 | C14 | 1.359365 |
| N15 | C17 | 1.351219 |
| N15 | H27 | 1.015328 |
| N15 | C16 | 1.360740 |
| C16 | N18 | 1.359350 |
| C17 | C19 | 1.349231 |
| N18 | C20 | 1.370611 |
| N18 | H26 | 1.014433 |
| C19 | C20 | 1.443382 |
| C34 | C37 | 1.521463 |
| C34 | H35 | 1.097542 |
| C34 | C36 | 1.521201 |
| C36 | H41 | 1.093770 |
| C36 | H42 | 1.095132 |
| C36 | H43 | 1.093043 |
| C37 | H39 | 1.093115 |
| C37 | H38 | 1.093117 |
| C37 | H40 | 1.095251 |
Solvation input
| CPCM Dielectric | -0.37521562Eh |
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 | -1781.58442838 | Eh |
| Nuclear Repulsion | 2384.69366997 | Eh |
| Electronic Energy | -4166.27809834 | Eh |
| One Electron Energy | -7131.77308431 | Eh |
| Two Electron Energy | 2965.49498596 | Eh |
| Potential Energy | -3557.23842311 | Eh |
| Kinetic Energy | 1775.65399473 | Eh |
| Virial Ratio | 2.00333986 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.20475 | -3.19590 | 1.00884 |
| y | -2.96764 | 1.93135 | -1.03629 |
| z | 31.59296 | -29.27262 | 2.32034 |
| μ [Debye] | 6.94969 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1781.58442838 | Eh |
| Final Single Point Energy | -1781.6381808 | |
| CPCM Dielectric | -0.37521562 | Eh |
| Nuclear Repulsion | 2384.69366997 | Eh |
Report data
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