GENERAL INFO
| Title: | Mo2O2S2-L3_trans_1H_NMR_conf2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53735 |
| 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: | 2013.672978 | |
| COSMO surface volume: | 4263.560723 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -12.537253 | eV |
| Kinetic Energy | 13.036402 | eV |
| Coulomb (Steric+OrbInt) Energy | -1.968202 | eV |
| XC Energy | -12.852341 | eV |
| Solvation | -0.060707 | eV |
| Dispersion Energy | -0.087182 | eV |
| Total Bonding Energy | -14.469284 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000096769 |
| Orthogonalized Fragments: | 0.00018738247056 |
| SCF: | 0.00048830497687 |
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 |
|---|---|---|---|---|---|
| -3.281236 | -47.261289 | 4.042043 | 49.984712 | 19.099453 | -46.703476 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| H(23) | -7.217 | 31.263 | 24.047 | |
| H(24) | -8.148 | 30.383 | 22.234 | |
| H(26) | -6.932 | 31.296 | 24.364 | |
| H(29) | -6.899 | 31.207 | 24.308 | |
| H(31) | -8.212 | 31.882 | 23.671 | |
| H(28) | -7.928 | 30.093 | 22.164 | |
| H(27) | -5.461 | 30.864 | 25.403 | |
| H(32) | -8.004 | 32.175 | 24.171 | |
| H(33) | -7.903 | 32.206 | 24.303 | |
| H(34) | -1.840 | 29.016 | 27.176 | |
| H(35) | 0.489 | 27.142 | 27.631 | |
| H(36) | 0.439 | 27.137 | 27.577 | |
| H(37) | -4.830 | 29.551 | 24.721 | |
| H(22) | -6.947 | 31.122 | 24.174 | |
| H(38) | -9.062 | 27.421 | 18.359 | |
| H(39) | 0.375 | 27.219 | 27.594 | |
| H(40) | 0.384 | 27.250 | 27.634 | |
| H(41) | -1.799 | 29.029 | 27.231 | |
| H(42) | -1.439 | 29.739 | 28.300 | |
| H(43) | -0.086 | 27.644 | 27.558 | |
| H(30) | -0.047 | 27.831 | 27.785 | |
| H(44) | 0.435 | 27.647 | 28.082 | |
| H(45) | 0.457 | 28.082 | 28.539 | |
| H(25) | -0.218 | 28.763 | 28.546 |
Timing
| Factor | |
|---|---|
| Cpu | 3104.294006 |
| System | 39.418463 |
| Elapsed | 3216.996767 |
Input file
Report data
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