GENERAL INFO
| Title: | /PMoW P00Mo01W02O10-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115224 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HMoO10W2 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -1 |
| Multiplicity: | 1 |
Solvation input
| 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 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.34 |
| System | 0.03 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.73 |
| System | 0.04 |
| Elapsed | 0.82 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.52 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -85.5469 | eV |
| Kinetic Energy | 106.1298 | eV |
| Coulomb (Steric+OrbInt) Energy | -42.7380 | eV |
| XC Energy | -90.7503 | eV |
| Solvation | -3.1306 | eV |
| Total Bonding Energy | -116.0360 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000018604 |
| Orthogonalized Fragments: | 0.00009133895784 |
| SCF: | 0.00010362874018 |
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 |
|---|---|---|---|
| -26.94798699 | -39.59916441 | -59.99173133 | 76.76780349 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 318.78523914 | -210.34238927 | -369.10740898 | 73.62963933 | -551.93208097 | -392.41487847 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.071701 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.189 | 35.118 | 61.639 | 141.945 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 33.397 | 35.174 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 46.107 | 52.068 | |
| G (kJ.mol-1 // kcal.mol-1) | -11223.2 // -2682.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 2.740362 | 1.925568 | 12.284649 |
| W | 3.961234 | 5.196011 | 11.075086 |
| Mo | 4.311972 | 8.491439 | 12.754143 |
| O | 3.463500 | 5.577171 | 9.454316 |
| O | 5.644399 | 4.778366 | 10.998835 |
| O | 4.223617 | 1.060122 | 12.055441 |
| O | 2.376119 | 1.914395 | 13.977054 |
| O | 3.743329 | 6.689376 | 12.141570 |
| O | 3.692477 | 9.726554 | 11.667795 |
| O | 6.064975 | 8.604160 | 12.800005 |
| O | 3.677749 | 8.777173 | 14.368810 |
| O | 2.935534 | 3.723112 | 11.718295 |
| O | 1.414821 | 0.994408 | 11.315372 |
| H | 0.507909 | 0.981541 | 11.689922 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 14 |
| 3,-1 | 13 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 2.740362 | 1.925568 | 12.284649 | 0.4361416E+07 |
| 2 | 3.961234 | 5.196011 | 11.075086 | 0.4361416E+07 |
| 3 | 4.311972 | 8.491439 | 12.754143 | 0.1240648E+06 |
| 4 | 3.463500 | 5.577171 | 9.454316 | 0.3193440E+03 |
| 5 | 5.644399 | 4.778366 | 10.998835 | 0.3193524E+03 |
| 6 | 4.223617 | 1.060122 | 12.055441 | 0.3193668E+03 |
| 7 | 2.376119 | 1.914395 | 13.977054 | 0.3193723E+03 |
| 8 | 3.743329 | 6.689376 | 12.141570 | 0.3188242E+03 |
| 9 | 3.692477 | 9.726554 | 11.667795 | 0.3193421E+03 |
| 10 | 6.064975 | 8.604160 | 12.800005 | 0.3193460E+03 |
| 11 | 3.677749 | 8.777173 | 14.368810 | 0.3193445E+03 |
| 12 | 2.935534 | 3.723112 | 11.718295 | 0.3187551E+03 |
| 13 | 1.414821 | 0.994408 | 11.315372 | 0.3187134E+03 |
| 14 | 0.507909 | 0.981541 | 11.689922 | 0.4527162E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | 2.015569 | 1.435580 | 11.790309 | 0.1639307E+00 | 0.6322988E+00 | 0.1451304E+01 | 0.5351283E+01 | 0.1057224E+00 | 0.2463669E+00 | -0.3346591E+00 | -0.8829218E-01 |
| 16 | 2.855560 | 2.882149 | 11.981204 | 0.1536901E+00 | 0.6600233E+00 | 0.1385817E+01 | 0.4603946E+01 | 0.1251061E-01 | 0.2366169E+00 | -0.3082279E+00 | -0.7161104E-01 |
| 17 | 4.021758 | 7.546098 | 12.426500 | 0.1130707E+00 | 0.5025106E+00 | 0.7269297E+00 | 0.3625640E+01 | 0.1442261E-01 | 0.1596652E+00 | -0.1937028E+00 | -0.3403756E-01 |
| 18 | 2.544994 | 1.918468 | 13.203345 | 0.2479788E+00 | 0.8894960E+00 | 0.3292829E+01 | 0.7582751E+01 | 0.1371339E-01 | 0.4292838E+00 | -0.6361935E+00 | -0.2069098E+00 |
| 19 | 3.973965 | 8.646684 | 13.617480 | 0.2160639E+00 | 0.7731412E+00 | 0.2420985E+01 | 0.6934120E+01 | 0.1166912E-01 | 0.3522341E+00 | -0.5111829E+00 | -0.1589488E+00 |
| 20 | 3.981692 | 9.153580 | 12.174607 | 0.2163175E+00 | 0.7754398E+00 | 0.2433258E+01 | 0.6927097E+01 | 0.1049078E-01 | 0.3530544E+00 | -0.5122489E+00 | -0.1591945E+00 |
| 21 | 3.545100 | 1.455626 | 12.162835 | 0.2472137E+00 | 0.8827763E+00 | 0.3247366E+01 | 0.7601224E+01 | 0.1493877E-01 | 0.4267202E+00 | -0.6327463E+00 | -0.2060261E+00 |
| 22 | 3.424676 | 4.404756 | 11.416520 | 0.1488875E+00 | 0.6411116E+00 | 0.1294911E+01 | 0.4495486E+01 | 0.1374761E-01 | 0.2269398E+00 | -0.2936017E+00 | -0.6666188E-01 |
| 23 | 5.249220 | 8.553995 | 12.779436 | 0.2165143E+00 | 0.7770782E+00 | 0.2441432E+01 | 0.6922974E+01 | 0.1085208E-01 | 0.3536669E+00 | -0.5130642E+00 | -0.1593973E+00 |
| 24 | 3.693566 | 5.402756 | 10.195480 | 0.2439886E+00 | 0.8726969E+00 | 0.3160126E+01 | 0.7522560E+01 | 0.1173565E-01 | 0.4189876E+00 | -0.6198010E+00 | -0.2008134E+00 |
| 25 | 3.855329 | 6.002104 | 11.639903 | 0.1754520E+00 | 0.7270445E+00 | 0.1770413E+01 | 0.5211739E+01 | 0.6498258E-02 | 0.2790560E+00 | -0.3763509E+00 | -0.9729487E-01 |
| 26 | 4.874272 | 4.970423 | 11.031441 | 0.2450576E+00 | 0.8799502E+00 | 0.3208777E+01 | 0.7515110E+01 | 0.1105385E-01 | 0.4221968E+00 | -0.6244061E+00 | -0.2022093E+00 |
| 27 | 0.710811 | 0.986605 | 11.609577 | 0.3296422E+00 | -0.1759643E+01 | 0.6337122E+01 | -0.6160177E+01 | 0.2416046E-02 | 0.1583809E+00 | -0.7566725E+00 | -0.5982916E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 21 | 1 | 6 | 1.732506 | 1.732574 | 21 |
| 2 | 18 | 1 | 7 | 1.731194 | 1.731256 | 21 |
| 3 | 16 | 1 | 12 | 1.894733 | 1.894909 | 23 |
| 4 | 15 | 1 | 13 | 1.887755 | 1.888981 | 23 |
| 5 | 24 | 2 | 4 | 1.737791 | 1.737845 | 21 |
| 6 | 26 | 2 | 5 | 1.735882 | 1.735937 | 21 |
| 7 | 25 | 2 | 8 | 1.847974 | 1.848236 | 22 |
| 8 | 22 | 2 | 12 | 1.906622 | 1.906816 | 23 |
| 9 | 17 | 3 | 8 | 1.986462 | 1.986647 | 23 |
| 10 | 20 | 3 | 9 | 1.757679 | 1.757772 | 21 |
| 11 | 23 | 3 | 10 | 1.757222 | 1.757318 | 21 |
| 12 | 19 | 3 | 11 | 1.758133 | 1.758242 | 21 |
| 13 | 27 | 13 | 14 | 0.981297 | 0.981524 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 1627.49 |
| System | 163.28 |
| Elapsed | 1877.88 |
Report data
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