GENERAL INFO
| Title: | /Principal_dataset/3l 3l-f-cation_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328634 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C14H14N6O4S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.646596 |
| S2 | C19 | 1.646903 |
| C3 | H40 | 1.106133 |
| C3 | O39 | 1.212451 |
| C3 | C11 | 1.445565 |
| N4 | H26 | 1.025399 |
| N4 | C22 | 1.441113 |
| N4 | H38 | 1.028898 |
| N4 | H27 | 1.063604 |
| N5 | C16 | 1.439165 |
| N5 | H29 | 1.027762 |
| N5 | H37 | 1.027174 |
| N5 | H28 | 1.071241 |
| O6 | C25 | 1.230725 |
| O7 | C15 | 1.230637 |
| C8 | C14 | 1.507903 |
| C8 | H30 | 1.095123 |
| C8 | C12 | 1.492846 |
| C8 | C24 | 1.502903 |
| C9 | C10 | 1.412610 |
| C9 | H31 | 1.079139 |
| C9 | C11 | 1.363887 |
| C10 | H32 | 1.078821 |
| C10 | C12 | 1.361282 |
| C11 | O13 | 1.367471 |
| C12 | O13 | 1.343080 |
| C14 | C16 | 1.348395 |
| C14 | C15 | 1.447558 |
| C15 | N17 | 1.367890 |
| C16 | N18 | 1.349849 |
| N17 | C19 | 1.360219 |
| N17 | H36 | 1.014897 |
| N18 | H35 | 1.016052 |
| N18 | C19 | 1.362236 |
| N20 | C22 | 1.348074 |
| N20 | C21 | 1.364084 |
| N20 | H34 | 1.015993 |
| C21 | N23 | 1.360152 |
| C22 | C24 | 1.350119 |
| N23 | H33 | 1.014806 |
| N23 | C25 | 1.369515 |
| C24 | C25 | 1.444172 |
Solvation input
| CPCM Dielectric | -0.39032621Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| C | 1.8500 |
| N | 1.8900 |
| O | 2.2940 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1966.38001814 | Eh |
| Nuclear Repulsion | 2732.69038841 | Eh |
| Electronic Energy | -4699.07040656 | Eh |
| One Electron Energy | -8075.69605796 | Eh |
| Two Electron Energy | 3376.62565141 | Eh |
| Potential Energy | -3926.25292521 | Eh |
| Kinetic Energy | 1959.87290707 | Eh |
| Virial Ratio | 2.00332017 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.07224 | -2.57841 | 0.49383 |
| y | -2.40808 | -0.32117 | -2.72925 |
| z | 3.98074 | -5.66480 | -1.68405 |
| μ [Debye] | 8.24763 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1966.38001814 | Eh |
| Final Single Point Energy | -1966.43585757 | |
| CPCM Dielectric | -0.39032621 | Eh |
| Nuclear Repulsion | 2732.69038841 | Eh |
Report data
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