GENERAL INFO
| Title: | /Principal_dataset/3f 3f-f-cation_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328781 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C16H18N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.648111 |
| S2 | C20 | 1.650036 |
| H3 | C11 | 1.084300 |
| N4 | H27 | 1.025142 |
| N4 | H41 | 1.028468 |
| N4 | C23 | 1.441659 |
| N4 | H28 | 1.063241 |
| N5 | H30 | 1.025482 |
| N5 | H40 | 1.027306 |
| N5 | C17 | 1.437768 |
| N5 | H29 | 1.069382 |
| O6 | C26 | 1.230916 |
| O7 | C16 | 1.231123 |
| C8 | C12 | 1.514035 |
| C8 | C25 | 1.504051 |
| C8 | C15 | 1.510978 |
| C8 | H31 | 1.091728 |
| C9 | H32 | 1.083345 |
| C9 | C11 | 1.383789 |
| C9 | C10 | 1.388338 |
| C10 | H33 | 1.082132 |
| C10 | C12 | 1.385574 |
| C11 | C13 | 1.387750 |
| C12 | C14 | 1.406036 |
| C13 | H34 | 1.081876 |
| C13 | C14 | 1.389901 |
| C14 | O35 | 1.347422 |
| C15 | C17 | 1.346442 |
| C15 | C16 | 1.446639 |
| C16 | N18 | 1.369398 |
| C17 | N19 | 1.353341 |
| N18 | H39 | 1.014667 |
| N18 | C20 | 1.359757 |
| N19 | H38 | 1.015469 |
| N19 | C20 | 1.359681 |
| N21 | H37 | 1.015536 |
| N21 | C22 | 1.362374 |
| N21 | C23 | 1.349615 |
| C22 | N24 | 1.359045 |
| C23 | C25 | 1.351015 |
| N24 | C26 | 1.370847 |
| N24 | H36 | 1.014747 |
| C25 | C26 | 1.444712 |
| O35 | C42 | 1.417551 |
| C42 | H45 | 1.093521 |
| C42 | H43 | 1.088711 |
| C42 | H44 | 1.093640 |
Solvation input
| CPCM Dielectric | -0.35939876Eh |
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 | -1969.76970949 | Eh |
| Nuclear Repulsion | 2961.93891044 | Eh |
| Electronic Energy | -4931.70861993 | Eh |
| One Electron Energy | -8535.89687524 | Eh |
| Two Electron Energy | 3604.18825531 | Eh |
| Potential Energy | -3932.88598989 | Eh |
| Kinetic Energy | 1963.11628041 | Eh |
| Virial Ratio | 2.00338922 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.27842 | 0.18914 | 0.46755 |
| y | -0.75682 | -0.77037 | -1.52719 |
| z | 20.54274 | -18.83131 | 1.71144 |
| μ [Debye] | 5.95016 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1969.76970949 | Eh |
| Final Single Point Energy | -1969.83306541 | |
| CPCM Dielectric | -0.35939876 | Eh |
| Nuclear Repulsion | 2961.93891044 | Eh |
Report data
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