GENERAL INFO
| Title: | /Principal_dataset/3i 3i-f-anion_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328704 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H8N6O2S3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.750867 |
| S2 | C19 | 1.749876 |
| H3 | C11 | 1.081179 |
| N4 | C22 | 1.370763 |
| N4 | H27 | 1.020012 |
| N4 | H26 | 1.007736 |
| N5 | H28 | 1.026700 |
| N5 | C16 | 1.358987 |
| N5 | H29 | 1.007269 |
| O6 | C25 | 1.280980 |
| O7 | C15 | 1.284089 |
| C8 | H30 | 1.095581 |
| C8 | C14 | 1.514012 |
| C8 | C24 | 1.516038 |
| C8 | C12 | 1.504996 |
| C9 | C10 | 1.418750 |
| C9 | C11 | 1.363651 |
| C9 | H31 | 1.083937 |
| C10 | H32 | 1.083167 |
| C10 | C12 | 1.366567 |
| C11 | S13 | 1.710634 |
| C12 | S13 | 1.719128 |
| C14 | C15 | 1.420354 |
| C14 | C16 | 1.395480 |
| C15 | N17 | 1.357610 |
| C16 | N18 | 1.345764 |
| N17 | C19 | 1.337841 |
| N18 | C19 | 1.341862 |
| N20 | C22 | 1.342278 |
| N20 | C21 | 1.342885 |
| C21 | N23 | 1.336019 |
| C22 | C24 | 1.396650 |
| N23 | C25 | 1.359953 |
| C24 | C25 | 1.420944 |
Solvation input
| CPCM Dielectric | -0.89236177Eh |
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 | -2173.23346152 | Eh |
| Nuclear Repulsion | 2452.51745266 | Eh |
| Electronic Energy | -4625.75091418 | Eh |
| One Electron Energy | -7959.04072582 | Eh |
| Two Electron Energy | 3333.28981164 | Eh |
| Potential Energy | -4340.22355241 | Eh |
| Kinetic Energy | 2166.99009089 | Eh |
| Virial Ratio | 2.00288113 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.00183 | -3.33716 | 2.66467 |
| y | -0.18861 | 1.00743 | 0.81882 |
| z | 8.81946 | -0.88460 | 7.93485 |
| μ [Debye] | 21.37724 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2173.23346152 | Eh |
| Final Single Point Energy | -2173.29142226 | |
| CPCM Dielectric | -0.89236177 | Eh |
| Nuclear Repulsion | 2452.51745266 | Eh |
Report data
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