GENERAL INFO
| Title: | /Principal_dataset/3j 3j-f-cation_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328676 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H14N6O2S3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C20 | 1.647650 |
| S2 | C18 | 1.648247 |
| N3 | H25 | 1.024390 |
| N3 | C21 | 1.440542 |
| N3 | H37 | 1.028121 |
| N3 | H26 | 1.065543 |
| N4 | H27 | 1.071122 |
| N4 | H36 | 1.028294 |
| N4 | H28 | 1.025656 |
| N4 | C15 | 1.436721 |
| O5 | C24 | 1.231492 |
| O6 | C14 | 1.231564 |
| C7 | H29 | 1.092978 |
| C7 | C13 | 1.507714 |
| C7 | C11 | 1.511410 |
| C7 | C23 | 1.505454 |
| C8 | C9 | 1.362235 |
| C8 | H30 | 1.080929 |
| C8 | S10 | 1.702804 |
| C9 | C11 | 1.420231 |
| C9 | H31 | 1.082508 |
| S10 | C12 | 1.703233 |
| C11 | C12 | 1.368737 |
| C12 | H38 | 1.082024 |
| C13 | C14 | 1.446975 |
| C13 | C15 | 1.348821 |
| C14 | N16 | 1.369002 |
| C15 | N17 | 1.352719 |
| N16 | H35 | 1.015015 |
| N16 | C18 | 1.358863 |
| N17 | H34 | 1.015581 |
| N17 | C18 | 1.361040 |
| N19 | C20 | 1.362565 |
| N19 | H33 | 1.015495 |
| N19 | C21 | 1.350665 |
| C20 | N22 | 1.359403 |
| C21 | C23 | 1.349315 |
| N22 | H32 | 1.015271 |
| N22 | C24 | 1.370156 |
| C23 | C24 | 1.443069 |
Solvation input
| CPCM Dielectric | -0.37692716Eh |
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 | -2176.03185489 | Eh |
| Nuclear Repulsion | 2600.03077999 | Eh |
| Electronic Energy | -4776.06263488 | Eh |
| One Electron Energy | -8105.68762678 | Eh |
| Two Electron Energy | 3329.62499190 | Eh |
| Potential Energy | -4345.68578608 | Eh |
| Kinetic Energy | 2169.65393119 | Eh |
| Virial Ratio | 2.00293960 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.75371 | -2.44496 | 0.30875 |
| y | -2.69249 | 0.80489 | -1.88760 |
| z | 4.48387 | -3.50259 | 0.98128 |
| μ [Debye] | 5.46414 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2176.03185489 | Eh |
| Final Single Point Energy | -2176.08728402 | |
| CPCM Dielectric | -0.37692716 | Eh |
| Nuclear Repulsion | 2600.03077999 | Eh |
Report data
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