GENERAL INFO
| Title: | /Principal_dataset/3f 3f-f-anion_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328782 |
| 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 | 1.758214 |
| S2 | C20 | 1.762435 |
| H3 | C11 | 1.085025 |
| N4 | H27 | 1.010159 |
| N4 | C23 | 1.382283 |
| N4 | H28 | 1.031029 |
| N5 | C17 | 1.379985 |
| N5 | H30 | 1.010825 |
| N5 | H29 | 1.032778 |
| O6 | C26 | 1.264784 |
| O7 | C16 | 1.266959 |
| C8 | C25 | 1.517201 |
| C8 | C12 | 1.519943 |
| C8 | H31 | 1.093398 |
| C8 | C15 | 1.519315 |
| C9 | H32 | 1.084805 |
| C9 | C11 | 1.382389 |
| C9 | C10 | 1.391869 |
| C10 | H33 | 1.080636 |
| C10 | C12 | 1.387221 |
| C11 | C13 | 1.389563 |
| C12 | C14 | 1.409725 |
| C13 | C14 | 1.391950 |
| C13 | H34 | 1.082247 |
| C14 | O35 | 1.350505 |
| C15 | C17 | 1.384298 |
| C15 | C16 | 1.431306 |
| C16 | N18 | 1.367480 |
| C17 | N19 | 1.349822 |
| N18 | C20 | 1.334329 |
| N19 | C20 | 1.340600 |
| N21 | C22 | 1.343418 |
| N21 | C23 | 1.345282 |
| C22 | N24 | 1.332293 |
| C23 | C25 | 1.392324 |
| N24 | C26 | 1.369145 |
| C25 | C26 | 1.430934 |
| O35 | C36 | 1.407916 |
| C36 | H39 | 1.095617 |
| C36 | H37 | 1.089777 |
| C36 | H38 | 1.095448 |
Solvation input
| CPCM Dielectric | -0.88587880Eh |
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 | -1966.95004694 | Eh |
| Nuclear Repulsion | 2774.74011569 | Eh |
| Electronic Energy | -4741.69016263 | Eh |
| One Electron Energy | -8315.84381509 | Eh |
| Two Electron Energy | 3574.15365246 | Eh |
| Potential Energy | -3927.30636173 | Eh |
| Kinetic Energy | 1960.35631479 | Eh |
| Virial Ratio | 2.00336354 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.21447 | 0.81882 | 1.03330 |
| y | 1.30102 | -0.81987 | 0.48115 |
| z | 23.77024 | -12.02605 | 11.74419 |
| μ [Debye] | 29.99162 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1966.95004694 | Eh |
| Final Single Point Energy | -1967.01551298 | |
| CPCM Dielectric | -0.8858788 | Eh |
| Nuclear Repulsion | 2774.74011569 | Eh |
Report data
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