GENERAL INFO
| Title: | /Principal_dataset/3e 3e-f-cation_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328805 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C16H18N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.647559 |
| S2 | C20 | 1.648608 |
| C3 | C11 | 1.495447 |
| C3 | H42 | 1.091219 |
| C3 | H44 | 1.094421 |
| C3 | H43 | 1.093337 |
| N4 | C23 | 1.440673 |
| N4 | H41 | 1.028039 |
| N4 | H27 | 1.024639 |
| N4 | H28 | 1.064271 |
| N5 | H29 | 1.071753 |
| N5 | H40 | 1.028438 |
| N5 | H30 | 1.025158 |
| N5 | C17 | 1.436887 |
| O6 | C26 | 1.231456 |
| O7 | C16 | 1.231446 |
| C8 | C15 | 1.508495 |
| C8 | H31 | 1.092688 |
| C8 | C12 | 1.518130 |
| C8 | C25 | 1.505313 |
| C9 | C11 | 1.389680 |
| C9 | H32 | 1.085275 |
| C9 | C10 | 1.388110 |
| C10 | H33 | 1.083874 |
| C10 | C12 | 1.386957 |
| C11 | C13 | 1.394521 |
| C12 | C14 | 1.394406 |
| C13 | H34 | 1.085502 |
| C13 | C14 | 1.383860 |
| C14 | H35 | 1.085979 |
| C15 | C16 | 1.446688 |
| C15 | C17 | 1.348264 |
| C16 | N18 | 1.369617 |
| C17 | N19 | 1.352859 |
| N18 | H39 | 1.014858 |
| N18 | C20 | 1.358971 |
| N19 | H38 | 1.015456 |
| N19 | C20 | 1.360998 |
| N21 | C23 | 1.350263 |
| N21 | H37 | 1.015324 |
| N21 | C22 | 1.362531 |
| C22 | N24 | 1.358967 |
| C23 | C25 | 1.349710 |
| N24 | H36 | 1.015270 |
| N24 | C26 | 1.370669 |
| C25 | C26 | 1.444044 |
Solvation input
| CPCM Dielectric | -0.36880351Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| C | 1.8500 |
| N | 1.8900 |
| O | 1.5200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1894.58728662 | Eh |
| Nuclear Repulsion | 2727.12303066 | Eh |
| Electronic Energy | -4621.71031728 | Eh |
| One Electron Energy | -7964.61185855 | Eh |
| Two Electron Energy | 3342.90154127 | Eh |
| Potential Energy | -3783.25371203 | Eh |
| Kinetic Energy | 1888.66642542 | Eh |
| Virial Ratio | 2.00313494 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.71459 | -7.52987 | 0.18472 |
| y | 1.77780 | -3.68371 | -1.90592 |
| z | 24.04726 | -22.80569 | 1.24158 |
| μ [Debye] | 5.80073 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1894.58728662 | Eh |
| Final Single Point Energy | -1894.66630879 | |
| CPCM Dielectric | -0.36880351 | Eh |
| Nuclear Repulsion | 2727.12303066 | Eh |
Report data
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