GENERAL INFO
| Title: | /Principal_dataset/3g 3g-f-cation_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328756 |
| 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 | 1.646784 |
| S2 | C20 | 1.648288 |
| H3 | C11 | 1.083813 |
| N4 | C23 | 1.442008 |
| N4 | H41 | 1.028212 |
| N4 | H27 | 1.025014 |
| N4 | H28 | 1.060583 |
| N5 | C17 | 1.437813 |
| N5 | H40 | 1.027024 |
| N5 | H30 | 1.025275 |
| N5 | H29 | 1.068911 |
| O6 | C26 | 1.230953 |
| O7 | C16 | 1.230353 |
| C8 | C15 | 1.510621 |
| C8 | H31 | 1.091451 |
| C8 | C12 | 1.515665 |
| C8 | C25 | 1.505418 |
| C9 | C10 | 1.385456 |
| C9 | H32 | 1.083663 |
| C9 | C11 | 1.384873 |
| C10 | H33 | 1.081329 |
| C10 | C12 | 1.390715 |
| C11 | C13 | 1.384825 |
| C12 | C14 | 1.398081 |
| C13 | H34 | 1.083078 |
| C13 | C14 | 1.384676 |
| C14 | Cl35 | 1.735066 |
| C15 | C16 | 1.448094 |
| C15 | C17 | 1.347452 |
| C16 | N18 | 1.369191 |
| C17 | N19 | 1.353023 |
| N18 | H39 | 1.014861 |
| N18 | C20 | 1.359026 |
| N19 | H38 | 1.015499 |
| N19 | C20 | 1.361159 |
| N21 | C23 | 1.349311 |
| N21 | H37 | 1.015474 |
| N21 | C22 | 1.363392 |
| C22 | N24 | 1.358512 |
| C23 | C25 | 1.351279 |
| N24 | C26 | 1.370652 |
| N24 | H36 | 1.015348 |
| C25 | C26 | 1.444742 |
Solvation input
| CPCM Dielectric | -0.37095345Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| H | 1.2000 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| Cl | 2.3800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2314.78491411 | Eh |
| Nuclear Repulsion | 2945.87603528 | Eh |
| Electronic Energy | -5260.66094939 | Eh |
| One Electron Energy | -8982.13265921 | Eh |
| Two Electron Energy | 3721.47170982 | Eh |
| Potential Energy | -4622.91486413 | Eh |
| Kinetic Energy | 2308.12995002 | Eh |
| Virial Ratio | 2.00288327 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.55458 | -7.74274 | 1.81184 |
| y | 1.94373 | -3.02285 | -1.07912 |
| z | 4.66146 | -3.68162 | 0.97984 |
| μ [Debye] | 5.91063 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2314.78491411 | Eh |
| Final Single Point Energy | -2314.84810928 | |
| CPCM Dielectric | -0.37095345 | Eh |
| Nuclear Repulsion | 2945.87603528 | Eh |
Report data
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