GENERAL INFO
| Title: | /Principal_dataset/3e 3e-f_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328813 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C16H16N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.666148 |
| S2 | C20 | 1.665932 |
| C3 | H42 | 1.094441 |
| C3 | H40 | 1.091589 |
| C3 | H41 | 1.093909 |
| C3 | C11 | 1.496784 |
| N4 | H29 | 1.008054 |
| N4 | C23 | 1.326483 |
| N4 | H30 | 1.023248 |
| N5 | C17 | 1.331908 |
| N5 | H31 | 1.018064 |
| N5 | H32 | 1.008872 |
| O6 | C26 | 1.242647 |
| O7 | C16 | 1.241509 |
| C8 | C12 | 1.522183 |
| C8 | H35 | 1.094892 |
| C8 | C15 | 1.511792 |
| C8 | C25 | 1.507121 |
| C9 | C11 | 1.388906 |
| C9 | C10 | 1.390231 |
| C9 | H36 | 1.085809 |
| C10 | H37 | 1.084015 |
| C10 | C12 | 1.387048 |
| C11 | C13 | 1.395408 |
| C12 | C14 | 1.394242 |
| C13 | C14 | 1.382789 |
| C13 | H38 | 1.086184 |
| C14 | H39 | 1.085394 |
| C15 | C17 | 1.386651 |
| C15 | C16 | 1.411893 |
| C16 | N18 | 1.392672 |
| C17 | N19 | 1.369817 |
| N18 | H34 | 1.012166 |
| N18 | C20 | 1.343633 |
| N19 | C20 | 1.351751 |
| N19 | H28 | 1.012057 |
| N21 | H27 | 1.012588 |
| N21 | C23 | 1.371869 |
| N21 | C22 | 1.351318 |
| C22 | N24 | 1.345044 |
| C23 | C25 | 1.385864 |
| N24 | C26 | 1.391388 |
| N24 | H33 | 1.012217 |
| C25 | C26 | 1.412933 |
Solvation input
| CPCM Dielectric | -0.06260726Eh |
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 | -1893.76497142 | Eh |
| Nuclear Repulsion | 2654.55068140 | Eh |
| Electronic Energy | -4548.31565283 | Eh |
| One Electron Energy | -7872.81805743 | Eh |
| Two Electron Energy | 3324.50240460 | Eh |
| Potential Energy | -3781.45010475 | Eh |
| Kinetic Energy | 1887.68513333 | Eh |
| Virial Ratio | 2.00322079 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.04508 | -5.21705 | -0.17197 |
| y | 18.19062 | -18.01021 | 0.18042 |
| z | 11.62429 | -11.35785 | 0.26644 |
| μ [Debye] | 0.92737 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1893.76497142 | Eh |
| Final Single Point Energy | -1893.82755163 | |
| CPCM Dielectric | -0.06260726 | Eh |
| Nuclear Repulsion | 2654.5506814 | Eh |
Report data
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