GENERAL INFO
| Title: | Sample calculation |
| Program: | AMS 2021.101 |
| Author: | John Doe |
| Formula: | CH4 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( VWN ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Water | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| 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: | 198.319015 | |
| COSMO surface volume: | 254.626241 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -0.343456 | eV |
| Kinetic Energy | 0.933575 | eV |
| Coulomb (Steric+OrbInt) Energy | -0.685901 | eV |
| XC Energy | -0.798162 | eV |
| Solvation | -0.000235 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -0.894179 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000000198 |
| Orthogonalized Fragments: | 0.00012403448687 |
| SCF: | 0.00071714461676 |
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.)
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.000901 |
| quad-xy | -0.001501 |
| quad-xz | 0.001165 |
| quad-yy | -0.002399 |
| quad-yz | 0.000637 |
| quad-zz | 0.001498 |
Timing
| Factor | |
|---|---|
| Cpu | 1.652103 |
| System | 0.724045 |
| Elapsed | 2.718132 |
Input file
Report data
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