GENERAL INFO
| Title: | /Principal_dataset/3h 3h-f-cation_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328725 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H14Cl2N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.646260 |
| S2 | C20 | 1.647803 |
| Cl3 | C11 | 1.726235 |
| N4 | C23 | 1.441955 |
| N4 | H41 | 1.028103 |
| N4 | H27 | 1.024658 |
| N4 | H28 | 1.059159 |
| N5 | C17 | 1.437936 |
| N5 | H40 | 1.026883 |
| N5 | H30 | 1.024947 |
| N5 | H29 | 1.068241 |
| O6 | C26 | 1.231688 |
| O7 | C16 | 1.230741 |
| C8 | C15 | 1.510307 |
| C8 | H31 | 1.091474 |
| C8 | C12 | 1.514212 |
| C8 | C25 | 1.505065 |
| C9 | C10 | 1.383589 |
| C9 | H32 | 1.082242 |
| C9 | C11 | 1.382586 |
| C10 | H33 | 1.080935 |
| C10 | C12 | 1.389621 |
| C11 | C13 | 1.382906 |
| C12 | C14 | 1.397458 |
| C13 | H34 | 1.081748 |
| C13 | C14 | 1.383540 |
| C14 | Cl35 | 1.730489 |
| C15 | C16 | 1.447618 |
| C15 | C17 | 1.347003 |
| C16 | N18 | 1.369878 |
| C17 | N19 | 1.353239 |
| N18 | H39 | 1.014399 |
| N18 | C20 | 1.358886 |
| N19 | H38 | 1.015315 |
| N19 | C20 | 1.360959 |
| N21 | C23 | 1.349305 |
| N21 | H37 | 1.015256 |
| N21 | C22 | 1.363263 |
| C22 | N24 | 1.358453 |
| C23 | C25 | 1.350765 |
| N24 | C26 | 1.371172 |
| N24 | H36 | 1.014919 |
| C25 | C26 | 1.443878 |
Solvation input
| CPCM Dielectric | -0.38731612Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| Cl | 2.3800 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2774.20649964 | Eh |
| Nuclear Repulsion | 3279.73248992 | Eh |
| Electronic Energy | -6053.93898956 | Eh |
| One Electron Energy | -10279.92600797 | Eh |
| Two Electron Energy | 4225.98701842 | Eh |
| Potential Energy | -5541.75892076 | Eh |
| Kinetic Energy | 2767.55242112 | Eh |
| Virial Ratio | 2.00240432 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.73036 | -1.88237 | 0.84799 |
| y | -2.99804 | 1.07751 | -1.92054 |
| z | -12.91590 | 11.37409 | -1.54181 |
| μ [Debye] | 6.62075 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2774.20649964 | Eh |
| Final Single Point Energy | -2774.30921291 | |
| CPCM Dielectric | -0.38731612 | Eh |
| Nuclear Repulsion | 3279.73248992 | Eh |
Report data
This HTML file
