GENERAL INFO
| Title: | /Principal_dataset/3f 3f-f-anion_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328792 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C16H12N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.752560 |
| S2 | C20 | 1.751218 |
| H3 | C11 | 1.084990 |
| N4 | C23 | 1.372505 |
| N4 | H28 | 1.016780 |
| N4 | H27 | 1.007639 |
| N5 | H29 | 1.021790 |
| N5 | C17 | 1.359876 |
| N5 | H30 | 1.006477 |
| O6 | C26 | 1.284107 |
| O7 | C16 | 1.284839 |
| C8 | H31 | 1.095906 |
| C8 | C15 | 1.513227 |
| C8 | C25 | 1.520259 |
| C8 | C12 | 1.518467 |
| C9 | H32 | 1.082207 |
| C9 | C11 | 1.390235 |
| C9 | C10 | 1.389641 |
| C10 | O33 | 1.356245 |
| C10 | C12 | 1.407076 |
| C11 | C13 | 1.382090 |
| C12 | C14 | 1.386163 |
| C13 | C14 | 1.391178 |
| C13 | H34 | 1.084675 |
| C14 | H35 | 1.082958 |
| C15 | C16 | 1.419941 |
| C15 | C17 | 1.395139 |
| C16 | N18 | 1.358494 |
| C17 | N19 | 1.346026 |
| N18 | C20 | 1.337386 |
| N19 | C20 | 1.341497 |
| N21 | C22 | 1.342249 |
| N21 | C23 | 1.343342 |
| C22 | N24 | 1.336189 |
| C23 | C25 | 1.392769 |
| N24 | C26 | 1.358691 |
| C25 | C26 | 1.416054 |
| O33 | C36 | 1.411970 |
| C36 | H39 | 1.094662 |
| C36 | H38 | 1.095016 |
| C36 | H37 | 1.089678 |
Solvation input
| CPCM Dielectric | -0.89989403Eh |
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 | -1966.80774484 | Eh |
| Nuclear Repulsion | 2815.86509484 | Eh |
| Electronic Energy | -4782.67283968 | Eh |
| One Electron Energy | -8397.29616635 | Eh |
| Two Electron Energy | 3614.62332667 | Eh |
| Potential Energy | -3929.09141856 | Eh |
| Kinetic Energy | 1962.28367371 | Eh |
| Virial Ratio | 2.00230551 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.86151 | -6.60717 | 5.25434 |
| y | -2.81412 | 1.83002 | -0.98410 |
| z | 19.53228 | -9.65782 | 9.87446 |
| μ [Debye] | 28.54084 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1966.80774484 | Eh |
| Final Single Point Energy | -1967.03179239 | |
| CPCM Dielectric | -0.89989403 | Eh |
| Nuclear Repulsion | 2815.86509484 | Eh |
Report data
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