GENERAL INFO
| Title: | /Principal_dataset/3i 3i-f-cation_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328709 |
| 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 | C21 | 1.646792 |
| S2 | C19 | 1.647440 |
| H3 | C11 | 1.080939 |
| N4 | H26 | 1.024757 |
| N4 | H27 | 1.063260 |
| N4 | H38 | 1.028346 |
| N4 | C22 | 1.441155 |
| N5 | H28 | 1.074623 |
| N5 | H37 | 1.027457 |
| N5 | H29 | 1.025865 |
| N5 | C16 | 1.436637 |
| O6 | C25 | 1.231377 |
| O7 | C15 | 1.230580 |
| C8 | H30 | 1.092701 |
| C8 | C14 | 1.509663 |
| C8 | C24 | 1.505254 |
| C8 | C12 | 1.503994 |
| C9 | C11 | 1.359541 |
| C9 | H31 | 1.082514 |
| C9 | C10 | 1.418632 |
| C10 | H32 | 1.082302 |
| C10 | C12 | 1.362964 |
| C11 | S13 | 1.709481 |
| C12 | S13 | 1.724558 |
| C14 | C15 | 1.447151 |
| C14 | C16 | 1.348777 |
| C15 | N17 | 1.369195 |
| C16 | N18 | 1.351511 |
| N17 | H36 | 1.015022 |
| N17 | C19 | 1.359462 |
| N18 | H35 | 1.015668 |
| N18 | C19 | 1.362310 |
| N20 | C21 | 1.363472 |
| N20 | H34 | 1.015528 |
| N20 | C22 | 1.349460 |
| C21 | N23 | 1.359158 |
| C22 | C24 | 1.350158 |
| N23 | H33 | 1.015385 |
| N23 | C25 | 1.370159 |
| C24 | C25 | 1.443409 |
Solvation input
| CPCM Dielectric | -0.36856643Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| H | 1.2000 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2176.02762873 | Eh |
| Nuclear Repulsion | 2622.52429433 | Eh |
| Electronic Energy | -4798.55192307 | Eh |
| One Electron Energy | -8150.75215580 | Eh |
| Two Electron Energy | 3352.20023273 | Eh |
| Potential Energy | -4345.68899397 | Eh |
| Kinetic Energy | 2169.66136523 | Eh |
| Virial Ratio | 2.00293422 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.51414 | -4.49844 | 1.01570 |
| y | -0.91245 | -0.78573 | -1.69818 |
| z | 7.13334 | -5.74200 | 1.39134 |
| μ [Debye] | 6.14846 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2176.02762873 | Eh |
| Final Single Point Energy | -2176.08351997 | |
| CPCM Dielectric | -0.36856643 | Eh |
| Nuclear Repulsion | 2622.52429433 | Eh |
Report data
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