GENERAL INFO
| Title: | /Principal_dataset/3i 3i-f-cation_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328716 |
| 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 | 1.647317 |
| S2 | C19 | 1.647766 |
| H3 | C11 | 1.080818 |
| N4 | H26 | 1.025206 |
| N4 | H27 | 1.062391 |
| N4 | H38 | 1.028780 |
| N4 | C22 | 1.441575 |
| N5 | H28 | 1.073188 |
| N5 | H37 | 1.027537 |
| N5 | H29 | 1.026687 |
| N5 | C16 | 1.437397 |
| O6 | C25 | 1.230899 |
| O7 | C15 | 1.230553 |
| C8 | H30 | 1.092445 |
| C8 | C14 | 1.509978 |
| C8 | C24 | 1.504826 |
| C8 | C12 | 1.504064 |
| C9 | C11 | 1.359662 |
| C9 | H31 | 1.082346 |
| C9 | C10 | 1.418274 |
| C10 | H32 | 1.082113 |
| C10 | C12 | 1.363203 |
| C11 | S13 | 1.708761 |
| C12 | S13 | 1.723646 |
| C14 | C15 | 1.448474 |
| C14 | C16 | 1.349278 |
| C15 | N17 | 1.368995 |
| C16 | N18 | 1.350447 |
| N17 | H36 | 1.014710 |
| N17 | C19 | 1.359890 |
| N18 | H35 | 1.015939 |
| N18 | C19 | 1.361852 |
| N20 | C21 | 1.363083 |
| N20 | H34 | 1.015732 |
| N20 | C22 | 1.348674 |
| C21 | N23 | 1.359607 |
| C22 | C24 | 1.350343 |
| N23 | H33 | 1.014757 |
| N23 | C25 | 1.370103 |
| C24 | C25 | 1.444069 |
Solvation input
| CPCM Dielectric | -0.36363193Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| H | 1.2000 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2176.03023295 | Eh |
| Nuclear Repulsion | 2622.52429433 | Eh |
| Electronic Energy | -4798.55452728 | Eh |
| One Electron Energy | -8150.99842997 | Eh |
| Two Electron Energy | 3352.44390269 | Eh |
| Potential Energy | -4345.69847931 | Eh |
| Kinetic Energy | 2169.66824636 | Eh |
| Virial Ratio | 2.00293224 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.50157 | -4.53823 | 0.96334 |
| y | -0.92287 | -0.71212 | -1.63499 |
| z | 7.09462 | -5.71053 | 1.38409 |
| μ [Debye] | 5.97020 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2176.03023295 | Eh |
| Final Single Point Energy | -2176.08619617 | |
| CPCM Dielectric | -0.36363193 | Eh |
| Nuclear Repulsion | 2622.52429433 | Eh |
Report data
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