GENERAL INFO
| Title: | /Principal_dataset/3a 3a-f-cation_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328894 |
| 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 | 1.647156 |
| S2 | C20 | 1.648152 |
| Cl3 | C11 | 1.731036 |
| N4 | C23 | 1.440543 |
| N4 | H41 | 1.028138 |
| N4 | H27 | 1.024662 |
| N4 | H28 | 1.064501 |
| N5 | H29 | 1.072195 |
| N5 | H40 | 1.028109 |
| N5 | H30 | 1.025427 |
| N5 | C17 | 1.437068 |
| O6 | C26 | 1.231629 |
| O7 | C16 | 1.231298 |
| C8 | C15 | 1.508687 |
| C8 | H31 | 1.092864 |
| C8 | C12 | 1.518094 |
| C8 | C25 | 1.505178 |
| C9 | C10 | 1.386079 |
| C9 | H32 | 1.083077 |
| C9 | C11 | 1.383532 |
| C10 | C12 | 1.388423 |
| C10 | H33 | 1.083292 |
| C11 | C13 | 1.385194 |
| C12 | C14 | 1.392944 |
| C13 | C14 | 1.384348 |
| C13 | H34 | 1.082945 |
| C14 | H35 | 1.085357 |
| C15 | C16 | 1.447109 |
| C15 | C17 | 1.348466 |
| C16 | N18 | 1.369279 |
| C17 | N19 | 1.352521 |
| N18 | C20 | 1.359053 |
| N18 | H39 | 1.014909 |
| N19 | C20 | 1.361331 |
| N19 | H38 | 1.015546 |
| N21 | C23 | 1.349837 |
| N21 | H37 | 1.015434 |
| N21 | C22 | 1.362953 |
| C22 | N24 | 1.359169 |
| C23 | C25 | 1.349983 |
| N24 | H36 | 1.015329 |
| N24 | C26 | 1.370219 |
| C25 | C26 | 1.443704 |
Solvation input
| CPCM Dielectric | -0.38375223Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| 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 | -2314.79142837 | Eh |
| Nuclear Repulsion | 2848.02402162 | Eh |
| Electronic Energy | -5162.81545000 | Eh |
| One Electron Energy | -8786.50799173 | Eh |
| Two Electron Energy | 3623.69254174 | Eh |
| Potential Energy | -4622.82984669 | Eh |
| Kinetic Energy | 2308.03841831 | Eh |
| Virial Ratio | 2.00292587 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.72721 | 2.07610 | -0.65111 |
| y | -5.65262 | 3.07839 | -2.57422 |
| z | -4.65075 | 3.60049 | -1.05027 |
| μ [Debye] | 7.25799 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2314.79142837 | Eh |
| Final Single Point Energy | -2314.85098106 | |
| CPCM Dielectric | -0.38375223 | Eh |
| Nuclear Repulsion | 2848.02402162 | Eh |
Report data
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