GENERAL INFO
| Title: | Mo2O2S2-L3_trans_1H_NMR_conf1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53734 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | C20H24Mo2N6O6S4 |
| Calculation type: | Single point 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: | 2019.575804 | |
| COSMO surface volume: | 4275.353146 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -12.514936 | eV |
| Kinetic Energy | 13.040512 | eV |
| Coulomb (Steric+OrbInt) Energy | -1.991472 | eV |
| XC Energy | -12.844621 | eV |
| Solvation | -0.060211 | eV |
| Dispersion Energy | -0.087249 | eV |
| Total Bonding Energy | -14.457978 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000096758 |
| Orthogonalized Fragments: | 0.00018694284522 |
| SCF: | 0.00048729752407 |
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 |
|---|---|---|---|---|---|
| 2.887192 | -49.147620 | 0.364050 | 57.277068 | 24.644138 | -60.164260 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| H(23) | -8.240 | 31.892 | 23.652 | |
| H(24) | -8.524 | 30.356 | 21.833 | |
| H(26) | -6.901 | 30.351 | 23.450 | |
| H(29) | -6.899 | 31.199 | 24.299 | |
| H(31) | -8.174 | 31.853 | 23.679 | |
| H(28) | -8.069 | 30.114 | 22.045 | |
| H(27) | -5.479 | 30.859 | 25.381 | |
| H(32) | -8.008 | 32.191 | 24.183 | |
| H(33) | -7.886 | 32.186 | 24.300 | |
| H(34) | -1.843 | 29.000 | 27.158 | |
| H(35) | 0.439 | 27.147 | 27.586 | |
| H(36) | 0.488 | 27.105 | 27.593 | |
| H(37) | -4.886 | 29.534 | 24.648 | |
| H(22) | -6.904 | 31.096 | 24.192 | |
| H(38) | -4.871 | 29.804 | 24.934 | |
| H(39) | 0.452 | 27.186 | 27.639 | |
| H(40) | 0.439 | 27.184 | 27.622 | |
| H(41) | -1.748 | 28.986 | 27.238 | |
| H(42) | -1.461 | 29.754 | 28.293 | |
| H(43) | -0.125 | 27.688 | 27.564 | |
| H(30) | -0.109 | 27.860 | 27.750 | |
| H(44) | 0.565 | 27.550 | 28.115 | |
| H(45) | 0.397 | 28.153 | 28.549 | |
| H(25) | 0.016 | 28.633 | 28.649 |
Timing
| Factor | |
|---|---|
| Cpu | 142.548908 |
| System | 3.208200 |
| Elapsed | 149.913645 |
Input file
Report data
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