GENERAL INFO
| Title: | /Principal_dataset/3o 3o-f-cation_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328579 |
| 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 | 1.648836 |
| S2 | C14 | 1.649376 |
| N3 | C17 | 1.441223 |
| N3 | H31 | 1.027889 |
| N3 | H21 | 1.024617 |
| N3 | H22 | 1.064299 |
| N4 | C11 | 1.438968 |
| N4 | H30 | 1.027180 |
| N4 | H24 | 1.025741 |
| N4 | H23 | 1.071974 |
| O5 | C20 | 1.232375 |
| O6 | C10 | 1.231730 |
| C7 | C8 | 1.533849 |
| C7 | C19 | 1.506800 |
| C7 | C9 | 1.508310 |
| C7 | H25 | 1.089531 |
| C8 | H33 | 1.095624 |
| C8 | H32 | 1.090459 |
| C8 | C34 | 1.528698 |
| C9 | C11 | 1.348100 |
| C9 | C10 | 1.449507 |
| C10 | N12 | 1.369485 |
| C11 | N13 | 1.354431 |
| N12 | H29 | 1.014862 |
| N12 | C14 | 1.358069 |
| N13 | H28 | 1.015361 |
| N13 | C14 | 1.359615 |
| N15 | C17 | 1.352263 |
| N15 | H27 | 1.015212 |
| N15 | C16 | 1.360837 |
| C16 | N18 | 1.358969 |
| C17 | C19 | 1.349184 |
| N18 | C20 | 1.370821 |
| N18 | H26 | 1.015067 |
| C19 | C20 | 1.443313 |
| C34 | C37 | 1.521794 |
| C34 | H35 | 1.097838 |
| C34 | C36 | 1.521301 |
| C36 | H41 | 1.093921 |
| C36 | H42 | 1.095148 |
| C36 | H43 | 1.093174 |
| C37 | H39 | 1.093216 |
| C37 | H38 | 1.093567 |
| C37 | H40 | 1.095372 |
Solvation input
| CPCM Dielectric | -0.38018690Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1781.58221515 | Eh |
| Nuclear Repulsion | 2384.69366997 | Eh |
| Electronic Energy | -4166.27588512 | Eh |
| One Electron Energy | -7131.53560794 | Eh |
| Two Electron Energy | 2965.25972282 | Eh |
| Potential Energy | -3557.22983770 | Eh |
| Kinetic Energy | 1775.64762255 | Eh |
| Virial Ratio | 2.00334221 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.98066 | -2.98861 | 0.99205 |
| y | -2.80510 | 1.82846 | -0.97663 |
| z | 31.14551 | -29.07354 | 2.07197 |
| μ [Debye] | 6.34484 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1781.58221515 | Eh |
| Final Single Point Energy | -1781.63578895 | |
| CPCM Dielectric | -0.3801869 | Eh |
| Nuclear Repulsion | 2384.69366997 | Eh |
Report data
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