GENERAL INFO
| Title: | /Principal_dataset/3o 3o-f-cation |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328562 |
| 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 | 1.609096 |
| S2 | C14 | 1.607753 |
| N3 | H21 | 1.010778 |
| N3 | H31 | 1.009126 |
| N3 | C17 | 1.355356 |
| N4 | H30 | 1.012092 |
| N4 | H24 | 1.011933 |
| N4 | C11 | 1.362310 |
| O5 | C20 | 1.303470 |
| O5 | H23 | 0.979143 |
| O6 | C10 | 1.306762 |
| O6 | H22 | 0.969853 |
| C7 | C19 | 1.516314 |
| C7 | C8 | 1.539571 |
| C7 | C9 | 1.520868 |
| C7 | H25 | 1.093110 |
| C8 | H32 | 1.095942 |
| C8 | H33 | 1.095694 |
| C8 | C34 | 1.530359 |
| C9 | C11 | 1.395803 |
| C9 | C10 | 1.399368 |
| C10 | N12 | 1.337361 |
| C11 | N13 | 1.343280 |
| N12 | H29 | 1.015060 |
| N12 | C14 | 1.383655 |
| N13 | H28 | 1.013450 |
| N13 | C14 | 1.390291 |
| N15 | H27 | 1.013145 |
| N15 | C17 | 1.343780 |
| N15 | C16 | 1.389834 |
| C16 | N18 | 1.382124 |
| C17 | C19 | 1.399819 |
| N18 | C20 | 1.341082 |
| N18 | H26 | 1.014684 |
| C19 | C20 | 1.396180 |
| C34 | C37 | 1.522947 |
| C34 | H35 | 1.100167 |
| C34 | C36 | 1.522877 |
| C36 | H41 | 1.093878 |
| C36 | H42 | 1.093284 |
| C36 | H43 | 1.090633 |
| C37 | H39 | 1.090721 |
| C37 | H38 | 1.094438 |
| C37 | H40 | 1.094819 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1781.24246747 | Eh |
| Nuclear Repulsion | 2384.69366997 | Eh |
| Electronic Energy | -4165.93613743 | Eh |
| One Electron Energy | -7135.59151753 | Eh |
| Two Electron Energy | 2969.65538010 | Eh |
| Potential Energy | -3557.06468594 | Eh |
| Kinetic Energy | 1775.82221847 | Eh |
| Virial Ratio | 2.00305225 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.06141 | -4.57721 | 0.48420 |
| y | -3.90240 | 3.26345 | -0.63896 |
| z | 34.06694 | -32.50557 | 1.56137 |
| μ [Debye] | 4.46126 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1781.24246747 | Eh |
| Final Single Point Energy | -1781.32994937 | |
| Nuclear Repulsion | 2384.69366997 | Eh |
Report data
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