GENERAL INFO
| Title: | /Principal_dataset/3a 3a-f-cation_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328915 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H15ClN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.647622 |
| S2 | C20 | 1.648662 |
| Cl3 | C11 | 1.730909 |
| N4 | C23 | 1.440934 |
| N4 | H41 | 1.028550 |
| N4 | H27 | 1.025234 |
| N4 | H28 | 1.063072 |
| N5 | H29 | 1.071409 |
| N5 | H40 | 1.028413 |
| N5 | H30 | 1.025809 |
| N5 | C17 | 1.437167 |
| O6 | C26 | 1.231099 |
| O7 | C16 | 1.231098 |
| C8 | C15 | 1.508195 |
| C8 | H31 | 1.092564 |
| C8 | C12 | 1.517871 |
| C8 | C25 | 1.504239 |
| C9 | C10 | 1.386204 |
| C9 | H32 | 1.082930 |
| C9 | C11 | 1.383339 |
| C10 | H33 | 1.083219 |
| C10 | C12 | 1.388225 |
| C11 | C13 | 1.385296 |
| C12 | C14 | 1.393058 |
| C13 | C14 | 1.383996 |
| C13 | H34 | 1.082818 |
| C14 | H35 | 1.085132 |
| C15 | C16 | 1.447666 |
| C15 | C17 | 1.348809 |
| C16 | N18 | 1.369502 |
| C17 | N19 | 1.351395 |
| N18 | C20 | 1.359488 |
| N18 | H39 | 1.014600 |
| N19 | C20 | 1.361067 |
| N19 | H38 | 1.015732 |
| N21 | C23 | 1.348910 |
| N21 | H37 | 1.015600 |
| N21 | C22 | 1.362718 |
| C22 | N24 | 1.359527 |
| C23 | C25 | 1.350111 |
| N24 | H36 | 1.014699 |
| N24 | C26 | 1.370188 |
| C25 | C26 | 1.444232 |
Solvation input
| CPCM Dielectric | -0.37873004Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| Cl | 2.3800 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2314.79393389 | Eh |
| Nuclear Repulsion | 2849.17237594 | Eh |
| Electronic Energy | -5163.96630983 | Eh |
| One Electron Energy | -8789.00210297 | Eh |
| Two Electron Energy | 3625.03579315 | Eh |
| Potential Energy | -4622.85022643 | Eh |
| Kinetic Energy | 2308.05629254 | Eh |
| Virial Ratio | 2.00291918 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.69161 | 2.08621 | -0.60540 |
| y | -5.68719 | 3.09722 | -2.58996 |
| z | -4.50610 | 3.59778 | -0.90832 |
| μ [Debye] | 7.14397 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2314.79393389 | Eh |
| Final Single Point Energy | -2314.85353789 | |
| CPCM Dielectric | -0.37873004 | Eh |
| Nuclear Repulsion | 2849.17237594 | Eh |
Report data
This HTML file
