GENERAL INFO
| Title: | Sample calculation |
| Program: | AMS 2021.101 |
| Author: | John Doe |
| Formula: | C6H12 |
| Calculation type: | Geometry optimization NMR (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | 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: | 489.794761 | |
| COSMO surface volume: | 890.389300 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -2.346462 | eV |
| Kinetic Energy | 3.255660 | eV |
| Coulomb (Steric+OrbInt) Energy | -1.272696 | eV |
| XC Energy | -3.215408 | eV |
| Solvation | 0.000451 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -3.578454 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000000494 |
| Orthogonalized Fragments: | 0.00002190293742 |
| SCF: | 0.00010859448320 |
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 | -0.250183 |
| quad-xy | -0.007535 |
| quad-xz | 0.016908 |
| quad-yy | -0.148324 |
| quad-yz | -0.244897 |
| quad-zz | 0.398507 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| H(7) | 2.226 | 27.932 | 30.158 | |
| H(8) | 2.212 | 27.938 | 30.150 | |
| H(9) | 0.723 | 29.170 | 29.893 | |
| H(10) | 2.228 | 27.921 | 30.149 | |
| H(11) | 0.718 | 29.173 | 29.892 | |
| H(12) | 2.227 | 27.923 | 30.150 | |
| H(13) | 0.719 | 29.172 | 29.892 | |
| H(14) | 0.724 | 29.171 | 29.895 | |
| H(15) | 2.212 | 27.938 | 30.150 | |
| H(16) | 2.203 | 27.941 | 30.144 | |
| H(17) | 0.721 | 29.170 | 29.892 | |
| H(18) | 0.719 | 29.174 | 29.894 |
Timing
| Factor | |
|---|---|
| Cpu | 54.263391 |
| System | 2.428151 |
| Elapsed | 60.657685 |
Input file
Report data
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