GENERAL INFO
| Title: | Mo2O2S2-L3_cis_1H_NMR_conf1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53740 |
| 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: | 1929.634781 | |
| COSMO surface volume: | 4621.159089 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -12.502839 | eV |
| Kinetic Energy | 13.091028 | eV |
| Coulomb (Steric+OrbInt) Energy | -2.054429 | eV |
| XC Energy | -12.842197 | eV |
| Solvation | -0.041911 | eV |
| Dispersion Energy | -0.094766 | eV |
| Total Bonding Energy | -14.445114 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000096788 |
| Orthogonalized Fragments: | 0.00018709855999 |
| SCF: | 0.00048737419535 |
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 |
|---|---|---|---|---|---|
| 75.817482 | -97.631532 | 57.132047 | 43.617127 | -46.746239 | -119.434609 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| H(29) | -8.193 | 31.644 | 23.450 | |
| H(43) | -1.704 | 29.202 | 27.498 | |
| H(49) | -7.846 | 32.183 | 24.336 | |
| H(50) | -7.798 | 32.135 | 24.337 | |
| H(30) | -8.692 | 30.527 | 21.834 | |
| H(32) | -6.784 | 30.229 | 23.445 | |
| H(36) | -8.231 | 31.668 | 23.437 | |
| H(37) | -7.779 | 31.877 | 24.098 | |
| H(39) | -8.284 | 30.302 | 22.019 | |
| H(40) | -6.788 | 30.266 | 23.478 | |
| H(33) | 0.467 | 27.643 | 28.110 | |
| H(27) | 0.830 | 27.923 | 28.753 | |
| H(31) | -0.468 | 28.873 | 28.405 | |
| H(34) | -0.463 | 28.875 | 28.412 | |
| H(35) | 0.927 | 27.864 | 28.790 | |
| H(41) | 0.542 | 27.620 | 28.162 | |
| H(28) | -7.949 | 31.968 | 24.019 | |
| H(45) | -5.166 | 30.255 | 25.089 | |
| H(42) | -4.660 | 29.750 | 25.089 | |
| H(46) | 0.408 | 27.575 | 27.984 | |
| H(47) | -0.050 | 26.922 | 26.872 | |
| H(44) | -1.444 | 29.095 | 27.651 | |
| H(48) | 0.406 | 27.512 | 27.918 | |
| H(38) | 0.316 | 25.732 | 26.048 |
Timing
| Factor | |
|---|---|
| Cpu | 12215.627429 |
| System | 147.761234 |
| Elapsed | 12606.003107 |
Input file
Report data
This HTML file
