GENERAL INFO
| Title: | /Principal_dataset/3a 3a-f-cation_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328893 |
| 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 | 1.646984 |
| S2 | C20 | 1.648002 |
| Cl3 | C11 | 1.731086 |
| N4 | C23 | 1.440475 |
| N4 | H41 | 1.027968 |
| N4 | H27 | 1.024254 |
| N4 | H28 | 1.063403 |
| N5 | H29 | 1.071352 |
| N5 | H40 | 1.027932 |
| N5 | H30 | 1.024988 |
| N5 | C17 | 1.437190 |
| O6 | C26 | 1.232335 |
| O7 | C16 | 1.231855 |
| C8 | C15 | 1.508359 |
| C8 | H31 | 1.092699 |
| C8 | C12 | 1.517416 |
| C8 | C25 | 1.504842 |
| C9 | C10 | 1.385959 |
| C9 | H32 | 1.082701 |
| C9 | C11 | 1.383398 |
| C10 | C12 | 1.388262 |
| C10 | H33 | 1.083107 |
| C11 | C13 | 1.385001 |
| C12 | C14 | 1.392729 |
| C13 | C14 | 1.384257 |
| C13 | H34 | 1.082558 |
| C14 | H35 | 1.085189 |
| C15 | C16 | 1.446399 |
| C15 | C17 | 1.347920 |
| C16 | N18 | 1.370149 |
| C17 | N19 | 1.352987 |
| N18 | C20 | 1.358789 |
| N18 | H39 | 1.014410 |
| N19 | C20 | 1.360829 |
| N19 | H38 | 1.015306 |
| N21 | C23 | 1.350190 |
| N21 | H37 | 1.015181 |
| N21 | C22 | 1.362484 |
| C22 | N24 | 1.358988 |
| C23 | C25 | 1.349326 |
| N24 | H36 | 1.014847 |
| N24 | C26 | 1.370993 |
| C25 | C26 | 1.442912 |
Solvation input
| CPCM Dielectric | -0.39374441Eh |
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 | -2314.78425094 | Eh |
| Nuclear Repulsion | 2848.97319665 | Eh |
| Electronic Energy | -5163.75744759 | Eh |
| One Electron Energy | -8788.21884979 | Eh |
| Two Electron Energy | 3624.46140219 | Eh |
| Potential Energy | -4622.83334360 | Eh |
| Kinetic Energy | 2308.04909266 | Eh |
| Virial Ratio | 2.00291812 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.69118 | 2.07084 | -0.62034 |
| y | -5.66939 | 3.04967 | -2.61971 |
| z | -4.60983 | 3.60675 | -1.00308 |
| μ [Debye] | 7.30248 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2314.78425094 | Eh |
| Final Single Point Energy | -2314.84385658 | |
| CPCM Dielectric | -0.39374441 | Eh |
| Nuclear Repulsion | 2848.97319665 | Eh |
Report data
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