GENERAL INFO
| Title: | /SiMoW Si01Mo01W02O13-3H-iso-4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114690 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3MoO13SiW2 |
| 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 | 0.32 |
| System | 0.02 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.54 |
| System | 0.04 |
| Elapsed | 0.61 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.68 |
| System | 0.02 |
| Elapsed | 0.73 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.18 |
| System | 0.04 |
| Elapsed | 1.27 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.41 |
| System | 0.03 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -121.5038 | eV |
| Kinetic Energy | 134.1650 | eV |
| Coulomb (Steric+OrbInt) Energy | -34.1673 | eV |
| XC Energy | -129.5742 | eV |
| Solvation | -2.4636 | eV |
| Total Bonding Energy | -153.5440 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000030458 |
| Orthogonalized Fragments: | 0.00018848785859 |
| SCF: | 0.00013480667141 |
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 |
|---|---|---|---|
| -3.01873402 | 3.24328008 | 6.31991987 | 7.71835526 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -9.55863198 | -6.22183106 | -5.15008325 | 2.67332137 | -2.30122361 | 6.88531061 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.031510 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.539 | 34.954 | 78.598 | 159.090 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 58.854 | 60.631 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 68.348 | 74.310 | |
| G (kJ.mol-1 // kcal.mol-1) | -14757 // -3527 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.895009 | 0.059904 | -1.349698 |
| O | 1.001435 | 1.569917 | -1.564186 |
| O | 0.909090 | -1.730315 | -1.486087 |
| O | -1.443675 | -2.490874 | 0.368896 |
| O | 2.962510 | -0.162016 | -2.614541 |
| O | 2.994951 | -0.093272 | 0.135315 |
| O | -1.504646 | 2.710683 | -2.309890 |
| O | -1.165141 | 2.521974 | 0.414550 |
| O | -1.635193 | -2.549550 | -2.375440 |
| O | 0.110380 | -0.044471 | 0.236991 |
| O | 1.011518 | -1.177362 | 2.495642 |
| O | -1.457789 | -0.099950 | 2.460022 |
| O | 0.783182 | 1.485510 | 2.379103 |
| Mo | -0.868015 | 1.682932 | -1.075280 |
| W | -0.976116 | -1.620894 | -1.057827 |
| W | 1.916685 | -0.100138 | -1.224635 |
| Si | 0.094560 | 0.056156 | 1.901385 |
| H | 0.359288 | 2.249385 | 1.933860 |
| H | 0.625600 | -1.598085 | 3.286831 |
| H | -1.823816 | 0.725268 | 2.830089 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 20 |
| 3,-1 | 23 |
| 3,+1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.895009 | 0.059904 | -1.349698 | 0.3190130E+03 |
| 2 | 1.001435 | 1.569917 | -1.564186 | 0.3190101E+03 |
| 3 | 0.909090 | -1.730315 | -1.486087 | 0.3189561E+03 |
| 4 | -1.443675 | -2.490874 | 0.368896 | 0.3193619E+03 |
| 5 | 2.962510 | -0.162016 | -2.614541 | 0.3193371E+03 |
| 6 | 2.994951 | -0.093272 | 0.135315 | 0.3193588E+03 |
| 7 | -1.504646 | 2.710683 | -2.309890 | 0.3194943E+03 |
| 8 | -1.165141 | 2.521974 | 0.414550 | 0.3194591E+03 |
| 9 | -1.635193 | -2.549550 | -2.375440 | 0.3193345E+03 |
| 10 | 0.110380 | -0.044471 | 0.236991 | 0.3186262E+03 |
| 11 | 1.011518 | -1.177362 | 2.495642 | 0.3185230E+03 |
| 12 | -1.457789 | -0.099950 | 2.460022 | 0.3185459E+03 |
| 13 | 0.783182 | 1.485510 | 2.379103 | 0.3185739E+03 |
| 14 | -0.868015 | 1.682932 | -1.075280 | 0.1240646E+06 |
| 15 | -0.976116 | -1.620894 | -1.057827 | 0.4361415E+07 |
| 16 | 1.916685 | -0.100138 | -1.224635 | 0.4361415E+07 |
| 17 | 0.094560 | 0.056156 | 1.901385 | 0.1943396E+04 |
| 18 | 0.359288 | 2.249385 | 1.933860 | 0.4594412E+00 |
| 19 | 0.625600 | -1.598085 | 3.286831 | 0.4623294E+00 |
| 20 | -1.823816 | 0.725268 | 2.830089 | 0.4628587E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | -1.451979 | -0.720020 | -1.202292 | 0.1442846E+00 | 0.5544239E+00 | 0.1075973E+01 | 0.4933304E+01 | 0.5004757E-01 | 0.2063682E+00 | -0.2741304E+00 | -0.6776224E-01 |
| 22 | 0.028343 | -1.664142 | -1.274435 | 0.1447299E+00 | 0.5557703E+00 | 0.1081738E+01 | 0.4946692E+01 | 0.5112386E-01 | 0.2071794E+00 | -0.2754163E+00 | -0.6823684E-01 |
| 23 | 1.368640 | -0.959977 | -1.351766 | 0.1455463E+00 | 0.5593533E+00 | 0.1095441E+01 | 0.4961301E+01 | 0.5162135E-01 | 0.2088556E+00 | -0.2778728E+00 | -0.6901723E-01 |
| 24 | -0.415841 | -0.804384 | -0.378481 | 0.5943442E-01 | 0.2329564E+00 | 0.1441828E+00 | 0.2677535E+01 | 0.2687084E-02 | 0.6481561E-01 | -0.7139212E-01 | -0.6576507E-02 |
| 25 | 0.709142 | -1.500846 | 3.108904 | 0.3368671E+00 | -0.1779097E+01 | 0.6484670E+01 | -0.6317003E+01 | 0.7051526E-02 | 0.1717573E+00 | -0.7882888E+00 | -0.6165316E+00 |
| 27 | -1.395657 | 0.818102 | -1.208417 | 0.1351938E+00 | 0.5131765E+00 | 0.9121323E+00 | 0.4781982E+01 | 0.5228807E-01 | 0.1877795E+00 | -0.2472648E+00 | -0.5948532E-01 |
| 29 | 0.983391 | -0.068990 | -0.459115 | 0.5731650E-01 | 0.2261641E+00 | 0.1334439E+00 | 0.2596105E+01 | 0.5430246E-02 | 0.6215842E-01 | -0.6777582E-01 | -0.5617396E-02 |
| 31 | -0.364542 | 0.794295 | -0.393524 | 0.4894963E-01 | 0.1927667E+00 | 0.9285311E-01 | 0.2341514E+01 | 0.1189267E-01 | 0.5093471E-01 | -0.5367773E-01 | -0.2743023E-02 |
| 33 | 0.118774 | 1.607641 | -1.320579 | 0.1364354E+00 | 0.5203972E+00 | 0.9370064E+00 | 0.4788025E+01 | 0.4851447E-01 | 0.1905527E+00 | -0.2510060E+00 | -0.6045335E-01 |
| 34 | 1.418123 | 0.782436 | -1.392752 | 0.1451922E+00 | 0.5606254E+00 | 0.1096940E+01 | 0.4929987E+01 | 0.4758457E-01 | 0.2085990E+00 | -0.2770418E+00 | -0.6844271E-01 |
| 35 | -1.026356 | 2.132254 | -0.276668 | 0.2298101E+00 | 0.7985150E+00 | 0.2728255E+01 | 0.7440666E+01 | 0.3052688E-02 | 0.3806476E+00 | -0.5616665E+00 | -0.1810189E+00 |
| 36 | -1.208670 | 2.232625 | -1.735109 | 0.2327126E+00 | 0.8609538E+00 | 0.2914510E+01 | 0.7046926E+01 | 0.1892020E-01 | 0.3962872E+00 | -0.5773359E+00 | -0.1810487E+00 |
| 37 | -0.224647 | 2.210662 | 1.329683 | 0.1580802E-01 | 0.5931048E-01 | 0.8679277E-02 | 0.1156851E+01 | 0.1819158E+00 | 0.1274397E-01 | -0.1066032E-01 | 0.2083650E-02 |
| 38 | 0.365207 | 0.656485 | 2.084764 | 0.1395014E+00 | 0.7106464E+00 | 0.1602348E+01 | 0.3638513E+01 | 0.8432368E-01 | 0.2261784E+00 | -0.2746952E+00 | -0.4851681E-01 |
| 39 | 0.452748 | 2.075327 | 2.032602 | 0.3333300E+00 | -0.1734333E+01 | 0.6268633E+01 | -0.6367047E+01 | 0.6209770E-02 | 0.1710520E+00 | -0.7756873E+00 | -0.6046353E+00 |
| 40 | -0.546367 | 0.012369 | 2.135846 | 0.1389062E+00 | 0.7111997E+00 | 0.1596810E+01 | 0.3609866E+01 | 0.9081688E-01 | 0.2255056E+00 | -0.2732113E+00 | -0.4770567E-01 |
| 41 | -1.230441 | -2.093768 | -0.284366 | 0.2462209E+00 | 0.8705334E+00 | 0.3199169E+01 | 0.7656597E+01 | 0.1852998E-02 | 0.4228107E+00 | -0.6279881E+00 | -0.2051774E+00 |
| 42 | -1.332327 | -2.122896 | -1.770145 | 0.2408248E+00 | 0.9121095E+00 | 0.3194718E+01 | 0.7042632E+01 | 0.2675522E-01 | 0.4196704E+00 | -0.6113134E+00 | -0.1916430E+00 |
| 43 | 2.482300 | -0.133664 | -1.975886 | 0.2414713E+00 | 0.9117408E+00 | 0.3205730E+01 | 0.7077029E+01 | 0.2638469E-01 | 0.4208075E+00 | -0.6136798E+00 | -0.1928723E+00 |
| 44 | 0.459744 | -0.456760 | 2.160638 | 0.1422363E+00 | 0.7352902E+00 | 0.1720110E+01 | 0.3632219E+01 | 0.9038728E-01 | 0.2338290E+00 | -0.2838354E+00 | -0.5000644E-01 |
| 45 | 0.101434 | 0.014726 | 1.213764 | 0.1318033E+00 | 0.6892570E+00 | 0.1441952E+01 | 0.3412785E+01 | 0.9061447E-02 | 0.2128881E+00 | -0.2534619E+00 | -0.4057383E-01 |
| 46 | 2.502610 | -0.096518 | -0.487419 | 0.2460806E+00 | 0.8697653E+00 | 0.3195300E+01 | 0.7656082E+01 | 0.1676058E-02 | 0.4224190E+00 | -0.6273967E+00 | -0.2049777E+00 |
| 47 | -1.737932 | 0.541610 | 2.745807 | 0.3367632E+00 | -0.1770079E+01 | 0.6468207E+01 | -0.6345923E+01 | 0.7139102E-02 | 0.1730196E+00 | -0.7885589E+00 | -0.6155394E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 26 | -0.809655 | 0.190410 | -0.615599 | 0.3096590E-01 | 0.1194396E+00 | 0.1818318E-01 | 0.1761723E+01 | -0.3041689E+01 | 0.2867408E-01 | -0.2748826E-01 | 0.1185822E-02 |
| 28 | 0.492931 | -0.806224 | -0.681097 | 0.3306322E-01 | 0.1293153E+00 | 0.2282623E-01 | 0.1814980E+01 | -0.4760628E+01 | 0.3133191E-01 | -0.3033500E-01 | 0.9969142E-03 |
| 30 | -0.283373 | 1.444235 | 1.061378 | 0.1038302E-01 | 0.3994887E-01 | 0.1346151E-02 | 0.8524094E+00 | -0.1508790E+01 | 0.8077011E-02 | -0.6166805E-02 | 0.1910206E-02 |
| 32 | 0.381815 | 0.785797 | -0.699280 | 0.3031591E-01 | 0.1162109E+00 | 0.1752647E-01 | 0.1747769E+01 | -0.3275320E+01 | 0.2783139E-01 | -0.2661006E-01 | 0.1221334E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 27 | 1 | 3 | 1.940165 | 1.940797 | 23 |
| 2 | 21 | 1 | 4 | 1.937689 | 1.938237 | 23 |
| 3 | 33 | 2 | 3 | 1.935626 | 1.936242 | 23 |
| 4 | 34 | 2 | 6 | 1.934441 | 1.934970 | 23 |
| 5 | 36 | 3 | 10 | 1.727956 | 1.727971 | 21 |
| 6 | 35 | 3 | 11 | 1.735474 | 1.735528 | 21 |
| 7 | 31 | 3 | 13 | 2.379755 | 2.380169 | 27 |
| 8 | 22 | 4 | 5 | 1.936332 | 1.936891 | 23 |
| 9 | 41 | 4 | 7 | 1.735227 | 1.735284 | 21 |
| 10 | 42 | 4 | 12 | 1.741518 | 1.741528 | 21 |
| 11 | 24 | 4 | 13 | 2.311306 | 2.311646 | 27 |
| 12 | 23 | 5 | 6 | 1.934187 | 1.934728 | 23 |
| 13 | 43 | 6 | 8 | 1.740523 | 1.740533 | 21 |
| 14 | 46 | 6 | 9 | 1.735560 | 1.735611 | 21 |
| 15 | 29 | 6 | 13 | 2.324260 | 2.324636 | 27 |
| 16 | 37 | 11 | 18 | 2.169445 | 2.238460 | 28 |
| 17 | 45 | 13 | 14 | 1.667509 | 1.667508 | 20 |
| 18 | 44 | 14 | 15 | 1.647883 | 1.648641 | 20 |
| 19 | 40 | 14 | 16 | 1.657176 | 1.658018 | 21 |
| 20 | 38 | 14 | 17 | 1.656945 | 1.657780 | 21 |
| 21 | 25 | 15 | 19 | 0.975665 | 0.975908 | 18 |
| 22 | 47 | 16 | 20 | 0.975659 | 0.975895 | 18 |
| 23 | 39 | 17 | 18 | 0.980527 | 0.980687 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 2061.44 |
| System | 325.95 |
| Elapsed | 2496.29 |
Report data
This HTML file
