GENERAL INFO
| Title: | /Principal_dataset/3l 3l-f-anion_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328646 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C14H8N6O4S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.749287 |
| S2 | C19 | 1.748215 |
| C3 | H34 | 1.104625 |
| C3 | C11 | 1.421511 |
| C3 | O33 | 1.228480 |
| N4 | H26 | 1.008158 |
| N4 | C22 | 1.370309 |
| N4 | H27 | 1.022309 |
| N5 | C16 | 1.364421 |
| N5 | H29 | 1.008225 |
| N5 | H28 | 1.027785 |
| O6 | C25 | 1.280344 |
| O7 | C15 | 1.283532 |
| C8 | H30 | 1.099669 |
| C8 | C14 | 1.512886 |
| C8 | C24 | 1.514497 |
| C8 | C12 | 1.490319 |
| C9 | C10 | 1.400391 |
| C9 | C11 | 1.373810 |
| C9 | H31 | 1.080031 |
| C10 | H32 | 1.078331 |
| C10 | C12 | 1.376222 |
| C11 | O13 | 1.369806 |
| C12 | O13 | 1.337105 |
| C14 | C15 | 1.419339 |
| C14 | C16 | 1.393111 |
| C15 | N17 | 1.357636 |
| C16 | N18 | 1.343925 |
| N17 | C19 | 1.338217 |
| N18 | C19 | 1.342582 |
| N20 | C21 | 1.343676 |
| N20 | C22 | 1.341793 |
| C21 | N23 | 1.337048 |
| C22 | C24 | 1.395535 |
| N23 | C25 | 1.358406 |
| C24 | C25 | 1.420366 |
Solvation input
| CPCM Dielectric | -0.86928281Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| C | 1.8500 |
| N | 1.8900 |
| O | 1.5200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1963.58879733 | Eh |
| Nuclear Repulsion | 2557.45746435 | Eh |
| Electronic Energy | -4521.04626167 | Eh |
| One Electron Energy | -7875.07039167 | Eh |
| Two Electron Energy | 3354.02412999 | Eh |
| Potential Energy | -3920.81234919 | Eh |
| Kinetic Energy | 1957.22355186 | Eh |
| Virial Ratio | 2.00325218 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.98225 | -0.93025 | 3.05200 |
| y | -0.63459 | 0.95726 | 0.32266 |
| z | 7.11434 | 0.27040 | 7.38474 |
| μ [Debye] | 20.32695 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1963.58879733 | Eh |
| Final Single Point Energy | -1963.64563086 | |
| CPCM Dielectric | -0.86928281 | Eh |
| Nuclear Repulsion | 2557.45746435 | Eh |
Report data
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