GENERAL INFO
| Title: | /Principal_dataset/3l 3l-f-cation |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328635 |
| 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 | 1.608817 |
| S2 | C19 | 1.606963 |
| C3 | O39 | 1.197190 |
| C3 | H40 | 1.106466 |
| C3 | C11 | 1.472628 |
| N4 | C22 | 1.332217 |
| N4 | H26 | 1.008932 |
| N4 | H38 | 1.007042 |
| N5 | H37 | 1.018477 |
| N5 | H29 | 1.011305 |
| N5 | C16 | 1.350900 |
| O6 | C25 | 1.307439 |
| O6 | H28 | 0.976189 |
| O7 | C15 | 1.308066 |
| O7 | H27 | 0.964233 |
| C8 | C14 | 1.520242 |
| C8 | H30 | 1.101243 |
| C8 | C12 | 1.498873 |
| C8 | C24 | 1.518192 |
| C9 | C10 | 1.420588 |
| C9 | C11 | 1.359800 |
| C9 | H31 | 1.079033 |
| C10 | C12 | 1.365116 |
| C10 | H32 | 1.079877 |
| C11 | O13 | 1.364249 |
| C12 | O13 | 1.347037 |
| C14 | C15 | 1.394656 |
| C14 | C16 | 1.401731 |
| C15 | N17 | 1.337758 |
| C16 | N18 | 1.341817 |
| N17 | H36 | 1.015148 |
| N17 | C19 | 1.383909 |
| N18 | H35 | 1.013500 |
| N18 | C19 | 1.391599 |
| N20 | C22 | 1.345320 |
| N20 | H34 | 1.013217 |
| N20 | C21 | 1.389440 |
| C21 | N23 | 1.381234 |
| C22 | C24 | 1.413361 |
| N23 | H33 | 1.014382 |
| N23 | C25 | 1.342823 |
| C24 | C25 | 1.391316 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1966.02507590 | Eh |
| Nuclear Repulsion | 2732.69038841 | Eh |
| Electronic Energy | -4698.71546431 | Eh |
| One Electron Energy | -8079.93119045 | Eh |
| Two Electron Energy | 3381.21572614 | Eh |
| Potential Energy | -3926.07335013 | Eh |
| Kinetic Energy | 1960.04827424 | Eh |
| Virial Ratio | 2.00304931 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.48616 | -4.94738 | 0.53878 |
| y | -1.38890 | 0.38714 | -1.00176 |
| z | 6.34501 | -7.29725 | -0.95223 |
| μ [Debye] | 3.77058 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1966.0250759 | Eh |
| Final Single Point Energy | -1966.11974663 | |
| Nuclear Repulsion | 2732.69038841 | Eh |
Report data
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