GENERAL INFO
| Title: | 17O_NMR_(AsW9O33)2(VO)3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/88365 |
| Program: | AMS 2021.101 |
| Author: | Buils, Jordi |
| Formula: | As2O69V3W18 |
| Calculation type: | Single point NMR (Solvation) |
| Method(s): | DFT ( OPTX PBEc ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | D(3H) |
MOLECULAR INFO
| Charge: | -9 |
| 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: | 2742.66617951 | |
| COSMO surface volume: | 9041.63365003 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -664.016266 | eV |
| Kinetic Energy | 584.026388 | eV |
| Coulomb (Steric+OrbInt) Energy | 26.297504 | eV |
| XC Energy | -669.570475 | eV |
| Solvation | -78.632181 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -801.895022 | eV |
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
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.00000140 | -0.00000000 | 0.00000000 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 187.20644434 | -0.00000000 | 0.00000000 | 187.20644264 | 0.00000000 | -374.41288698 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| O(27) | -543.503 | 420.548 | -122.955 | |
| O(28) | -560.315 | 419.403 | -140.912 | |
| O(29) | -583.258 | 420.438 | -162.820 | |
| O(30) | -560.316 | 419.403 | -140.913 | |
| O(31) | -707.096 | 418.936 | -288.160 | |
| O(32) | -583.257 | 420.438 | -162.820 | |
| O(33) | -583.257 | 420.438 | -162.819 | |
| O(19) | -816.275 | 400.877 | -415.398 | |
| O(34) | -255.409 | 407.958 | 152.548 | |
| O(35) | -816.275 | 400.877 | -415.398 | |
| O(36) | -587.047 | 420.601 | -166.447 | |
| O(37) | -543.521 | 420.548 | -122.973 | |
| O(38) | -816.258 | 400.877 | -415.382 | |
| O(20) | -583.205 | 420.438 | -162.768 | |
| O(39) | -587.047 | 420.601 | -166.446 | |
| O(40) | -583.205 | 420.438 | -162.768 | |
| O(41) | -707.095 | 418.936 | -288.159 | |
| O(42) | -1115.037 | 405.838 | -709.200 | |
| O(43) | -587.048 | 420.601 | -166.447 | |
| O(44) | -800.719 | 400.924 | -399.795 | |
| O(45) | -707.094 | 418.936 | -288.157 | |
| O(21) | -707.826 | 418.936 | -288.890 | |
| O(46) | -707.749 | 418.936 | -288.813 | |
| O(47) | -255.293 | 407.958 | 152.665 | |
| O(48) | -543.556 | 420.548 | -123.008 | |
| O(49) | -255.293 | 407.958 | 152.665 | |
| O(50) | -583.275 | 420.438 | -162.838 | |
| O(22) | -583.129 | 420.438 | -162.691 | |
| O(51) | -816.258 | 400.877 | -415.381 | |
| O(52) | -816.275 | 400.877 | -415.398 | |
| O(53) | -543.551 | 420.548 | -123.003 | |
| O(54) | -561.125 | 419.403 | -141.721 | |
| O(55) | -707.749 | 418.936 | -288.813 | |
| O(56) | -707.749 | 418.936 | -288.813 | |
| O(57) | -707.094 | 418.936 | -288.157 | |
| O(23) | -583.130 | 420.437 | -162.692 | |
| O(58) | -583.205 | 420.438 | -162.768 | |
| O(59) | -800.719 | 400.924 | -399.795 | |
| O(60) | -255.410 | 407.958 | 152.548 | |
| O(61) | -707.827 | 418.936 | -288.890 | |
| O(62) | -583.205 | 420.438 | -162.768 | |
| O(63) | -1115.037 | 405.838 | -709.200 | |
| O(64) | -800.715 | 400.924 | -399.791 | |
| O(65) | -561.125 | 419.403 | -141.721 | |
| O(66) | -816.274 | 400.877 | -415.398 | |
| O(67) | -543.513 | 420.548 | -122.965 | |
| O(24) | -255.410 | 407.958 | 152.548 | |
| O(68) | -560.325 | 419.403 | -140.921 | |
| O(69) | -255.410 | 407.958 | 152.547 | |
| O(70) | -560.325 | 419.403 | -140.922 | |
| O(71) | -707.794 | 418.936 | -288.857 | |
| O(72) | -583.129 | 420.438 | -162.692 | |
| O(73) | -707.794 | 418.936 | -288.858 | |
| O(74) | -587.048 | 420.601 | -166.447 | |
| O(75) | -586.910 | 420.601 | -166.309 | |
| O(76) | -543.556 | 420.548 | -123.009 | |
| O(25) | -707.749 | 418.936 | -288.813 | |
| O(77) | -800.715 | 400.924 | -399.791 | |
| O(78) | -800.719 | 400.924 | -399.795 | |
| O(79) | -800.719 | 400.924 | -399.795 | |
| O(80) | -586.910 | 420.601 | -166.309 | |
| O(81) | -816.261 | 400.877 | -415.384 | |
| O(82) | -816.261 | 400.877 | -415.384 | |
| O(26) | -583.128 | 420.438 | -162.691 | |
| O(83) | -816.258 | 400.877 | -415.382 | |
| O(84) | -1115.210 | 405.838 | -709.373 | |
| O(85) | -816.259 | 400.877 | -415.382 | |
| O(86) | -816.261 | 400.877 | -415.384 | |
| O(87) | -816.261 | 400.877 | -415.384 |
Timing
| Factor | |
|---|---|
| Cpu | 4590.91491400 |
| System | 25.08556700 |
| Elapsed | 4812.80305696 |
Input file
Report data
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