GENERAL INFO
| Title: | /Principal_dataset/3n 3n-f-cation_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328586 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C10H14N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C16 | 1.648853 |
| S2 | C14 | 1.649323 |
| N3 | H21 | 1.024492 |
| N3 | H31 | 1.027669 |
| N3 | C17 | 1.440652 |
| N3 | H22 | 1.065409 |
| N4 | H23 | 1.069610 |
| N4 | C11 | 1.438696 |
| N4 | H30 | 1.026697 |
| N4 | H24 | 1.025555 |
| O5 | C20 | 1.232133 |
| O6 | C10 | 1.231819 |
| C7 | H25 | 1.090664 |
| C7 | C9 | 1.508841 |
| C7 | C19 | 1.507120 |
| C7 | C8 | 1.528553 |
| C8 | H33 | 1.091182 |
| C8 | H32 | 1.088173 |
| C8 | H34 | 1.091933 |
| C9 | C10 | 1.448130 |
| C9 | C11 | 1.347490 |
| C10 | N12 | 1.369784 |
| C11 | N13 | 1.354049 |
| N12 | H29 | 1.014810 |
| N12 | C14 | 1.358544 |
| N13 | H28 | 1.015379 |
| N13 | C14 | 1.359971 |
| N15 | C16 | 1.361131 |
| N15 | H27 | 1.015235 |
| N15 | C17 | 1.351940 |
| C16 | N18 | 1.358811 |
| C17 | C19 | 1.348938 |
| N18 | H26 | 1.015083 |
| N18 | C20 | 1.371182 |
| C19 | C20 | 1.444045 |
Solvation input
| CPCM Dielectric | -0.38063717Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1663.74311962 | Eh |
| Nuclear Repulsion | 1911.53477225 | Eh |
| Electronic Energy | -3575.27789187 | Eh |
| One Electron Energy | -6034.94774470 | Eh |
| Two Electron Energy | 2459.66985283 | Eh |
| Potential Energy | -3322.31340344 | Eh |
| Kinetic Energy | 1658.57028382 | Eh |
| Virial Ratio | 2.00311885 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.91311 | -2.79330 | 1.11982 |
| y | -1.61054 | 0.39168 | -1.21886 |
| z | 13.44582 | -9.17799 | 4.26783 |
| μ [Debye] | 11.63522 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1663.74311962 | Eh |
| Final Single Point Energy | -1663.78944535 | |
| CPCM Dielectric | -0.38063717 | Eh |
| Nuclear Repulsion | 1911.53477225 | Eh |
Report data
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