GENERAL INFO
| Title: | Mo2O2S2-L3_trans_1H_NMR_conf3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53736 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | C20H24Mo2N6O6S4 |
| 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: | 2003.179442 | |
| COSMO surface volume: | 4248.426020 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -12.562711 | eV |
| Kinetic Energy | 13.041034 | eV |
| Coulomb (Steric+OrbInt) Energy | -1.948194 | eV |
| XC Energy | -12.859041 | eV |
| Solvation | -0.058336 | eV |
| Dispersion Energy | -0.088666 | eV |
| Total Bonding Energy | -14.475913 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000096775 |
| Orthogonalized Fragments: | 0.00018726225209 |
| SCF: | 0.00048650995404 |
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
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 18.269926 | -38.373991 | 0.592892 | 31.596109 | 6.824992 | -49.866034 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| H(23) | -7.281 | 31.320 | 24.039 | |
| H(24) | -8.211 | 30.442 | 22.231 | |
| H(26) | -6.823 | 31.190 | 24.368 | |
| H(29) | -6.925 | 31.149 | 24.224 | |
| H(31) | -7.111 | 31.273 | 24.162 | |
| H(28) | -7.805 | 30.288 | 22.483 | |
| H(27) | -5.513 | 30.895 | 25.383 | |
| H(32) | -8.022 | 32.177 | 24.155 | |
| H(33) | -7.987 | 32.222 | 24.235 | |
| H(34) | -1.757 | 29.031 | 27.274 | |
| H(35) | 0.476 | 27.168 | 27.643 | |
| H(36) | 0.439 | 27.216 | 27.655 | |
| H(37) | -8.466 | 26.652 | 18.186 | |
| H(22) | -6.954 | 31.107 | 24.153 | |
| H(38) | -8.839 | 27.266 | 18.426 | |
| H(39) | 0.425 | 27.194 | 27.618 | |
| H(40) | 0.355 | 27.255 | 27.610 | |
| H(41) | -1.789 | 29.023 | 27.234 | |
| H(42) | -1.309 | 29.595 | 28.286 | |
| H(43) | -0.244 | 27.794 | 27.550 | |
| H(30) | -0.279 | 28.281 | 28.003 | |
| H(44) | 0.618 | 27.595 | 28.213 | |
| H(45) | 0.597 | 27.972 | 28.569 | |
| H(25) | -0.489 | 29.016 | 28.527 |
Timing
| Factor | |
|---|---|
| Cpu | 7980.742765 |
| System | 93.217825 |
| Elapsed | 8622.671711 |
Input file
Report data
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