GENERAL INFO
| Title: | /Principal_dataset/3m 3m-f-cation_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328611 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C17H18N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.648636 |
| S2 | C13 | 1.649597 |
| N3 | H21 | 1.064724 |
| N3 | H20 | 1.025225 |
| N3 | C16 | 1.440445 |
| N3 | H30 | 1.028368 |
| N4 | H29 | 1.028613 |
| N4 | H23 | 1.025817 |
| N4 | C10 | 1.437199 |
| N4 | H22 | 1.066438 |
| O5 | C19 | 1.231259 |
| O6 | C9 | 1.231352 |
| C7 | H24 | 1.091844 |
| C7 | C8 | 1.509655 |
| C7 | C18 | 1.504771 |
| C7 | C43 | 1.511236 |
| C8 | C10 | 1.347523 |
| C8 | C9 | 1.444908 |
| C9 | N11 | 1.369927 |
| C10 | N12 | 1.351186 |
| N11 | H28 | 1.014650 |
| N11 | C13 | 1.359877 |
| N12 | H27 | 1.015018 |
| N12 | C13 | 1.360274 |
| N14 | H26 | 1.015900 |
| N14 | C16 | 1.350448 |
| N14 | C15 | 1.361523 |
| C15 | N17 | 1.359586 |
| C16 | C18 | 1.349007 |
| N17 | H25 | 1.014827 |
| N17 | C19 | 1.370951 |
| C18 | C19 | 1.444061 |
| C31 | C33 | 1.396630 |
| C31 | C32 | 1.386357 |
| C31 | H38 | 1.085388 |
| C32 | H39 | 1.084391 |
| C32 | C36 | 1.386953 |
| C33 | C34 | 1.398562 |
| C33 | C37 | 1.459806 |
| C34 | C35 | 1.383467 |
| C34 | H42 | 1.084247 |
| C35 | H41 | 1.084571 |
| C35 | C36 | 1.390969 |
| C36 | H40 | 1.084302 |
| C37 | H44 | 1.089170 |
| C37 | C43 | 1.332673 |
| C43 | H45 | 1.084088 |
Solvation input
| CPCM Dielectric | -0.37386383Eh |
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 | -1932.66257114 | Eh |
| Nuclear Repulsion | 2760.59681369 | Eh |
| Electronic Energy | -4693.25938483 | Eh |
| One Electron Energy | -8081.92172049 | Eh |
| Two Electron Energy | 3388.66233566 | Eh |
| Potential Energy | -3858.78087341 | Eh |
| Kinetic Energy | 1926.11830228 | Eh |
| Virial Ratio | 2.00339765 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.96243 | -6.85342 | 0.10902 |
| y | -1.17938 | -0.91788 | -2.09726 |
| z | 19.86252 | -20.54289 | -0.68037 |
| μ [Debye] | 5.61116 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1932.66257114 | Eh |
| Final Single Point Energy | -1932.72197499 | |
| CPCM Dielectric | -0.37386383 | Eh |
| Nuclear Repulsion | 2760.59681369 | Eh |
Report data
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