GENERAL INFO
| Title: | /Principal_dataset/3k 3k-f-anion_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328675 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H8N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.750427 |
| S2 | C19 | 1.749270 |
| H3 | C11 | 1.078830 |
| N4 | H26 | 1.008660 |
| N4 | C22 | 1.373487 |
| N4 | H27 | 1.023601 |
| N5 | H28 | 1.029199 |
| N5 | C16 | 1.368006 |
| N5 | H29 | 1.009019 |
| O6 | C25 | 1.279405 |
| O7 | C15 | 1.283758 |
| C8 | C14 | 1.516311 |
| C8 | H30 | 1.096657 |
| C8 | C24 | 1.517079 |
| C8 | C12 | 1.496260 |
| C9 | C10 | 1.429193 |
| C9 | H31 | 1.080046 |
| C9 | C11 | 1.351670 |
| C10 | H32 | 1.078360 |
| C10 | C12 | 1.357224 |
| C11 | O13 | 1.357779 |
| C12 | O13 | 1.361727 |
| C14 | C15 | 1.420149 |
| C14 | C16 | 1.392384 |
| C15 | N17 | 1.358272 |
| C16 | N18 | 1.344486 |
| N17 | C19 | 1.337628 |
| N18 | C19 | 1.341989 |
| N20 | C21 | 1.342805 |
| N20 | C22 | 1.342328 |
| C21 | N23 | 1.335920 |
| C22 | C24 | 1.395598 |
| N23 | C25 | 1.359898 |
| C24 | C25 | 1.422260 |
Solvation input
| CPCM Dielectric | -0.89742633Eh |
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 | -1850.32679162 | Eh |
| Nuclear Repulsion | 2289.53601503 | Eh |
| Electronic Energy | -4139.86280665 | Eh |
| One Electron Energy | -7184.05218807 | Eh |
| Two Electron Energy | 3044.18938143 | Eh |
| Potential Energy | -3694.71692716 | Eh |
| Kinetic Energy | 1844.39013554 | Eh |
| Virial Ratio | 2.00321876 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.30925 | -2.35177 | 2.95748 |
| y | 0.49268 | -0.01116 | 0.48152 |
| z | 10.21668 | -3.14244 | 7.07424 |
| μ [Debye] | 19.52779 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1850.32679162 | Eh |
| Final Single Point Energy | -1850.38082087 | |
| CPCM Dielectric | -0.89742633 | Eh |
| Nuclear Repulsion | 2289.53601503 | Eh |
Report data
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