GENERAL INFO
| Title: | Tc20_nmr |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95017 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | O68Tc20 |
| Calculation type: | Single point NMR (Solvation) |
| Method(s): | DFT ( OPTX PBEc ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -4 |
| 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: | 2663.49296496 | |
| COSMO surface volume: | 9674.85077685 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -636.430168 | eV |
| Kinetic Energy | 1726.019636 | eV |
| Coulomb (Steric+OrbInt) Energy | -920.651618 | eV |
| XC Energy | -618.696812 | eV |
| Solvation | -15.917308 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -934.638722 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000242906931 |
| Orthogonalized Fragments: | 0.00012709214109 |
| SCF: | 0.00005357279865 |
MOs Energies
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -74.41523391 | -59.40789395 | -48.03091049 | 76.395459 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -616.93649845 | -1615.10380977 | -1315.16549024 | 96.23508150 | -1009.43010085 | 520.70141695 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit (ppm) | Total (ppm) |
|---|---|---|---|---|
| Tc(1) | -10567.176 | 4118.539 | 971.385 | -5477.252 |
| Tc(2) | -10517.792 | 4118.793 | 964.514 | -5434.485 |
| Tc(9) | -5418.606 | 4127.122 | 294.726 | -996.758 |
| Tc(10) | -5383.718 | 4126.933 | -24.192 | -1280.978 |
| Tc(3) | -5494.971 | 4126.816 | -8.522 | -1376.676 |
| Tc(4) | -5619.183 | 4127.111 | -908.216 | -2400.289 |
| Tc(5) | -5659.828 | 4127.825 | 29.384 | -1502.618 |
| Tc(6) | -5354.908 | 4127.268 | -418.039 | -1645.679 |
| Tc(11) | -10567.607 | 4118.539 | 971.299 | -5477.769 |
| Tc(12) | -10517.671 | 4118.793 | 964.497 | -5434.381 |
| Tc(13) | -5494.878 | 4126.816 | -8.520 | -1376.582 |
| Tc(14) | -5619.304 | 4127.111 | -908.197 | -2400.390 |
| Tc(15) | -5659.812 | 4127.825 | 29.398 | -1502.588 |
| Tc(16) | -5354.934 | 4127.268 | -418.001 | -1645.667 |
| Tc(17) | -5578.884 | 4126.903 | -382.447 | -1834.428 |
| Tc(18) | -5617.674 | 4126.762 | 253.930 | -1236.982 |
| Tc(19) | -5418.761 | 4127.122 | 294.717 | -996.923 |
| Tc(20) | -5383.673 | 4126.933 | -24.190 | -1280.931 |
| Tc(7) | -5578.702 | 4126.903 | -382.465 | -1834.265 |
| Tc(8) | -5617.583 | 4126.762 | 253.937 | -1236.884 |
Timing
| Factor | |
|---|---|
| Cpu | 16203.64866400 |
| System | 138.21263700 |
| Elapsed | 16488.81639504 |
Input file
Report data
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