GENERAL INFO
| Title: | graphene_in_methanol |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65751 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C170H36 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | D(2H) |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Methanol | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.53000 | Å |
| Dielectric Constant (EPSL) | 32.60000 | |
| 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: | 4979.66547191 | |
| COSMO surface volume: | 14036.50329301 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1772.874734 | eV |
| Kinetic Energy | 1415.404891 | eV |
| Coulomb (Steric+OrbInt) Energy | 318.080417 | eV |
| XC Energy | -1599.499874 | eV |
| Solvation | -1.389795 | eV |
| Dispersion Energy | -9.393648 | eV |
| Total Bonding Energy | -1649.672743 | 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 |
|---|---|---|---|
| 0.00000000 | 0.00000000 | -0.00000000 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 152.75227390 | -0.00000000 | -0.00000000 | 178.46804753 | -0.00000000 | -331.22032143 |
Timing
| Factor | |
|---|---|
| Cpu | 849.78510800 |
| System | 7.08444200 |
| Elapsed | 874.12435889 |
Input file
Report data
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