GENERAL INFO
| Title: | /THF/graphene graphene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96163 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C124H38 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(S) |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Tetrahydrofuran | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.18000 | Å |
| Dielectric Constant (EPSL) | 7.58000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 | |
| COSMO surface area: | 4166.14845621 | |
| COSMO surface volume: | 11137.79284986 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1271.925171 | eV |
| Kinetic Energy | 1037.707633 | eV |
| Coulomb (Steric+OrbInt) Energy | 185.915463 | eV |
| XC Energy | -1187.326375 | eV |
| Solvation | -1.118089 | eV |
| Dispersion Energy | -6.622759 | eV |
| Total Bonding Energy | -1243.369291 | eV |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.54316228 | -0.29695093 | -0.00000000 | 0.296951 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 110.27141723 | -15.52415244 | 0.00000000 | 99.19445291 | -0.00000000 | -209.46587014 |
Timing
| Factor | |
|---|---|
| Cpu | 18185.62453000 |
| System | 131.12019400 |
| Elapsed | 18604.28236198 |
Input file
Report data
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