GENERAL INFO
| Title: | /PMoW P01Mo00W06O22-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115013 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO22PW6 |
| 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: | -2 |
| 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 | 0.36 |
| System | 0.02 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.59 |
| System | 0.03 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.03 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.04 |
| Elapsed | 1.42 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -218.8588 | eV |
| Kinetic Energy | 223.4672 | eV |
| Coulomb (Steric+OrbInt) Energy | -34.9670 | eV |
| XC Energy | -217.2162 | eV |
| Solvation | -6.2360 | eV |
| Total Bonding Energy | -253.8108 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000035407 |
| Orthogonalized Fragments: | 0.00030156384361 |
| SCF: | 0.00025677737533 |
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 |
|---|---|---|---|
| -4.20862795 | 3.63641429 | 2.41976102 | 6.06558336 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -5.07920139 | -24.86671384 | -33.47053860 | 29.33210828 | 34.50144976 | -24.25290689 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.337748 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.765 | 39.494 | 138.791 | 226.050 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 73.866 | 75.644 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 110.934 | 116.895 | |
| G (kJ.mol-1 // kcal.mol-1) | -24452 // -5844.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | -0.166593 | -2.425350 | 2.600823 |
| W | 0.049193 | 2.284742 | -2.549592 |
| W | 2.766564 | 1.889759 | -0.514348 |
| W | -1.377476 | -2.443351 | -0.960443 |
| W | -2.948004 | 0.468358 | -1.874724 |
| W | 2.315273 | -0.027096 | 2.667162 |
| O | 1.586778 | -1.808467 | 3.027748 |
| O | 0.309158 | 0.989247 | -3.669600 |
| O | -3.600530 | 0.688649 | -3.470971 |
| O | 3.561057 | 0.578459 | -1.320565 |
| O | -2.714779 | -1.443461 | -1.938323 |
| O | 0.118210 | -2.215492 | -1.801358 |
| O | 0.380542 | -0.271591 | 1.537052 |
| O | -1.497959 | -0.226674 | -0.164706 |
| O | 0.570934 | 1.228367 | -0.546137 |
| O | -1.047522 | 1.777855 | 1.397475 |
| O | -1.896788 | -4.044642 | -1.392535 |
| O | -4.250817 | 0.847536 | -0.794523 |
| O | 2.544905 | 1.297452 | 1.296583 |
| O | 1.795645 | 2.806304 | -1.932014 |
| O | -0.320690 | 3.672743 | -3.526425 |
| O | -1.704887 | 1.932635 | -1.795382 |
| O | -1.329379 | -1.596800 | 3.587728 |
| O | 1.876305 | 0.901375 | 4.062380 |
| O | -0.923397 | -2.715978 | 0.878941 |
| O | 3.995877 | 3.094333 | -0.268329 |
| O | -0.102918 | -4.037254 | 3.246957 |
| O | 3.981073 | -0.467674 | 2.902741 |
| P | -0.387391 | 0.610811 | 0.526827 |
| H | -1.473584 | 2.467903 | 0.843657 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 30 |
| 3,+1 | 6 |
| 3,-1 | 35 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.166593 | -2.425350 | 2.600823 | 0.4361416E+07 |
| 2 | 0.049193 | 2.284742 | -2.549592 | 0.4361416E+07 |
| 3 | 2.766564 | 1.889759 | -0.514348 | 0.4361416E+07 |
| 4 | -1.377476 | -2.443351 | -0.960443 | 0.4361416E+07 |
| 5 | -2.948004 | 0.468358 | -1.874724 | 0.4361416E+07 |
| 6 | 2.315273 | -0.027096 | 2.667162 | 0.4361416E+07 |
| 7 | 1.586778 | -1.808467 | 3.027748 | 0.3189016E+03 |
| 8 | 0.309158 | 0.989247 | -3.669600 | 0.3193828E+03 |
| 9 | -3.600530 | 0.688649 | -3.470971 | 0.3193396E+03 |
| 10 | 3.561057 | 0.578459 | -1.320565 | 0.3193683E+03 |
| 11 | -2.714779 | -1.443461 | -1.938323 | 0.3189030E+03 |
| 12 | 0.118210 | -2.215492 | -1.801358 | 0.3193852E+03 |
| 13 | 0.380542 | -0.271591 | 1.537052 | 0.3187283E+03 |
| 14 | -1.497959 | -0.226674 | -0.164706 | 0.3187824E+03 |
| 15 | 0.570934 | 1.228367 | -0.546137 | 0.3187470E+03 |
| 16 | -1.047522 | 1.777855 | 1.397475 | 0.3186771E+03 |
| 17 | -1.896788 | -4.044642 | -1.392535 | 0.3193419E+03 |
| 18 | -4.250817 | 0.847536 | -0.794523 | 0.3193641E+03 |
| 19 | 2.544905 | 1.297452 | 1.296583 | 0.3187557E+03 |
| 20 | 1.795645 | 2.806304 | -1.932014 | 0.3189193E+03 |
| 21 | -0.320690 | 3.672743 | -3.526425 | 0.3193437E+03 |
| 22 | -1.704887 | 1.932635 | -1.795382 | 0.3188182E+03 |
| 23 | -1.329379 | -1.596800 | 3.587728 | 0.3193526E+03 |
| 24 | 1.876305 | 0.901375 | 4.062380 | 0.3193691E+03 |
| 25 | -0.923397 | -2.715978 | 0.878941 | 0.3187388E+03 |
| 26 | 3.995877 | 3.094333 | -0.268329 | 0.3193368E+03 |
| 27 | -0.102918 | -4.037254 | 3.246957 | 0.3193350E+03 |
| 28 | 3.981073 | -0.467674 | 2.902741 | 0.3193382E+03 |
| 29 | -0.387391 | 0.610811 | 0.526827 | 0.2439560E+04 |
| 30 | -1.473584 | 2.467903 | 0.843657 | 0.4510127E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -2.000783 | -0.907653 | -1.025529 | 0.3223129E-01 | 0.1405828E+00 | 0.2847765E-01 | 0.1600088E+01 | -0.9844822E+01 | 0.3280316E-01 | -0.3046063E-01 | 0.2342531E-02 |
| 35 | -0.990776 | 1.152545 | -0.821875 | 0.1481724E-01 | 0.6383113E-01 | 0.3702057E-02 | 0.9649975E+00 | -0.1624696E+01 | 0.1320506E-01 | -0.1045233E-01 | 0.2752724E-02 |
| 40 | 0.668803 | -1.224549 | 2.255726 | 0.3061770E-01 | 0.1264238E+00 | 0.1986297E-01 | 0.1633322E+01 | -0.2701262E+01 | 0.2967442E-01 | -0.2774289E-01 | 0.1931533E-02 |
| 47 | -0.645693 | -1.200738 | 0.774582 | 0.1032683E-01 | 0.4733983E-01 | 0.1648773E-02 | 0.7128500E+00 | -0.1359797E+01 | 0.9296062E-02 | -0.6757168E-02 | 0.2538894E-02 |
| 52 | 1.231271 | 0.854314 | 0.822604 | 0.1312951E-01 | 0.6033641E-01 | 0.2971871E-02 | 0.8345420E+00 | -0.1472168E+01 | 0.1215412E-01 | -0.9224139E-02 | 0.2929981E-02 |
| 57 | 1.114007 | 1.990859 | -1.272420 | 0.3464809E-01 | 0.1556408E+00 | 0.3565501E-01 | 0.1630379E+01 | -0.2197741E+02 | 0.3651319E-01 | -0.3411619E-01 | 0.2397003E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 32 | -2.805715 | -0.545965 | -1.895335 | 0.1481046E+00 | 0.5712828E+00 | 0.1154027E+01 | 0.5000838E+01 | 0.4720368E-01 | 0.2142510E+00 | -0.2856813E+00 | -0.7143031E-01 |
| 33 | -3.301373 | 0.587228 | -2.738681 | 0.2430959E+00 | 0.9021346E+00 | 0.3218016E+01 | 0.7232767E+01 | 0.2162820E-01 | 0.4222278E+00 | -0.6189220E+00 | -0.1966942E+00 |
| 34 | -2.273214 | 1.236136 | -1.837488 | 0.1467255E+00 | 0.5946835E+00 | 0.1176895E+01 | 0.4729731E+01 | 0.9363429E-02 | 0.2163095E+00 | -0.2839481E+00 | -0.6763859E-01 |
| 36 | -0.880715 | 2.084442 | -2.150661 | 0.1395774E+00 | 0.5711648E+00 | 0.1067049E+01 | 0.4531168E+01 | 0.1010365E-01 | 0.2030293E+00 | -0.2632674E+00 | -0.6023809E-01 |
| 37 | -1.377799 | 2.312122 | 0.961142 | 0.3301971E+00 | -0.1784516E+01 | 0.6372536E+01 | -0.6091365E+01 | 0.9846361E-02 | 0.1555031E+00 | -0.7571354E+00 | -0.6016322E+00 |
| 38 | 0.190574 | 1.583267 | -3.159312 | 0.2476100E+00 | 0.8792940E+00 | 0.3254399E+01 | 0.7651726E+01 | 0.7347439E-02 | 0.4268872E+00 | -0.6339509E+00 | -0.2070637E+00 |
| 39 | 0.293483 | 1.732379 | -1.501093 | 0.5462401E-01 | 0.2231808E+00 | 0.1273059E+00 | 0.2428076E+01 | 0.1988401E-01 | 0.5977597E-01 | -0.6375673E-01 | -0.3980768E-02 |
| 41 | 3.217073 | -0.267004 | 2.793993 | 0.2428573E+00 | 0.8983907E+00 | 0.3209237E+01 | 0.7251032E+01 | 0.2608819E-01 | 0.4211593E+00 | -0.6177209E+00 | -0.1965616E+00 |
| 42 | 2.232200 | 2.363626 | -1.262050 | 0.1411646E+00 | 0.5448679E+00 | 0.1041597E+01 | 0.4840219E+01 | 0.4635730E-01 | 0.2006980E+00 | -0.2651790E+00 | -0.6448100E-01 |
| 43 | -2.176395 | 0.132082 | -0.989200 | 0.5190389E-01 | 0.2111724E+00 | 0.1125599E+00 | 0.2356727E+01 | 0.1539872E-01 | 0.5593188E-01 | -0.5907067E-01 | -0.3138789E-02 |
| 44 | -1.135025 | -2.576334 | 0.020887 | 0.1463527E+00 | 0.6272343E+00 | 0.1247601E+01 | 0.4465305E+01 | 0.3867372E-02 | 0.2212388E+00 | -0.2856689E+00 | -0.6443017E-01 |
| 45 | -1.412833 | -1.290748 | -0.539539 | 0.5033239E-01 | 0.2045122E+00 | 0.1053203E+00 | 0.2311923E+01 | 0.2933298E-01 | 0.5378604E-01 | -0.5644404E-01 | -0.2658000E-02 |
| 46 | -0.565897 | -2.321841 | -1.417966 | 0.2485544E+00 | 0.8787356E+00 | 0.3266654E+01 | 0.7705322E+01 | 0.6729740E-02 | 0.4285784E+00 | -0.6374730E+00 | -0.2088945E+00 |
| 48 | -0.797357 | -1.977169 | 3.137311 | 0.2454870E+00 | 0.8721821E+00 | 0.3191630E+01 | 0.7604199E+01 | 0.5429902E-02 | 0.4217073E+00 | -0.6253690E+00 | -0.2036617E+00 |
| 49 | -0.150836 | 3.036758 | -3.078224 | 0.2440715E+00 | 0.8990408E+00 | 0.3229152E+01 | 0.7306267E+01 | 0.2307159E-01 | 0.4235331E+00 | -0.6223060E+00 | -0.1987729E+00 |
| 50 | 0.762674 | -2.078816 | 2.819398 | 0.1555429E+00 | 0.6025868E+00 | 0.1289508E+01 | 0.5144509E+01 | 0.4104371E-01 | 0.2295983E+00 | -0.3085500E+00 | -0.7895165E-01 |
| 51 | 2.079150 | 0.476511 | 3.425329 | 0.2475330E+00 | 0.8724193E+00 | 0.3225298E+01 | 0.7708024E+01 | 0.1106372E-01 | 0.4255961E+00 | -0.6330874E+00 | -0.2074913E+00 |
| 53 | 1.623117 | 1.539346 | -0.503419 | 0.5809690E-01 | 0.2413388E+00 | 0.1506873E+00 | 0.2488328E+01 | 0.6317005E-02 | 0.6524521E-01 | -0.7015574E-01 | -0.4910524E-02 |
| 54 | 3.431599 | 2.542725 | -0.381312 | 0.2431376E+00 | 0.8953537E+00 | 0.3203654E+01 | 0.7289629E+01 | 0.2448791E-01 | 0.4211755E+00 | -0.6185125E+00 | -0.1973370E+00 |
| 55 | -0.564268 | -2.569639 | 1.678749 | 0.1504965E+00 | 0.6446909E+00 | 0.1319356E+01 | 0.4551338E+01 | 0.3307111E-02 | 0.2297071E+00 | -0.2982414E+00 | -0.6853434E-01 |
| 56 | 0.101954 | -1.307861 | 2.036769 | 0.3871116E-01 | 0.1574152E+00 | 0.5636818E-01 | 0.1939219E+01 | 0.1020031E+00 | 0.3895513E-01 | -0.3855648E-01 | 0.3986597E-03 |
| 58 | -0.836085 | 0.272957 | 0.242301 | 0.2042169E+00 | 0.7287597E+00 | 0.2349303E+01 | 0.6696505E+01 | 0.2681752E-01 | 0.3247992E+00 | -0.4674085E+00 | -0.1426093E+00 |
| 59 | -0.071558 | 0.257436 | 0.937973 | 0.2069111E+00 | 0.7588779E+00 | 0.2514558E+01 | 0.6572758E+01 | 0.3097722E-01 | 0.3343097E+00 | -0.4788999E+00 | -0.1445902E+00 |
| 60 | 0.976789 | 2.547316 | -2.204697 | 0.1499489E+00 | 0.5730992E+00 | 0.1176467E+01 | 0.5088882E+01 | 0.4747628E-01 | 0.2170346E+00 | -0.2907945E+00 | -0.7375983E-01 |
| 61 | 1.308352 | -0.128762 | 2.065261 | 0.6371738E-01 | 0.2673664E+00 | 0.1890158E+00 | 0.2619808E+01 | 0.2242164E-01 | 0.7374643E-01 | -0.8065126E-01 | -0.6904829E-02 |
| 62 | 2.430999 | 0.666763 | 1.925260 | 0.1453346E+00 | 0.6138534E+00 | 0.1206466E+01 | 0.4509864E+01 | 0.3807227E-02 | 0.2176587E+00 | -0.2818540E+00 | -0.6419535E-01 |
| 63 | 2.641456 | 1.564669 | 0.445749 | 0.1458686E+00 | 0.6182393E+00 | 0.1220749E+01 | 0.4505325E+01 | 0.6094970E-02 | 0.2190969E+00 | -0.2836340E+00 | -0.6453710E-01 |
| 64 | -2.085190 | -1.894267 | -1.465667 | 0.1445507E+00 | 0.5648750E+00 | 0.1107969E+01 | 0.4856925E+01 | 0.4131543E-01 | 0.2084606E+00 | -0.2757025E+00 | -0.6724190E-01 |
| 65 | -3.656559 | 0.674067 | -1.290152 | 0.2463902E+00 | 0.8666754E+00 | 0.3181896E+01 | 0.7699501E+01 | 0.6625988E-02 | 0.4224862E+00 | -0.6283036E+00 | -0.2058174E+00 |
| 66 | -1.658746 | -3.309946 | -1.194862 | 0.2434445E+00 | 0.9009483E+00 | 0.3219134E+01 | 0.7259608E+01 | 0.2228420E-01 | 0.4226802E+00 | -0.6201233E+00 | -0.1974431E+00 |
| 67 | -0.132822 | -3.297617 | 2.951765 | 0.2436318E+00 | 0.8895077E+00 | 0.3190730E+01 | 0.7362409E+01 | 0.1785217E-01 | 0.4211229E+00 | -0.6198689E+00 | -0.1987460E+00 |
| 68 | -0.660597 | 1.092094 | 0.855466 | 0.1876099E+00 | 0.5311077E+00 | 0.1625716E+01 | 0.7977318E+01 | 0.8491591E-01 | 0.2650519E+00 | -0.3973269E+00 | -0.1322750E+00 |
| 69 | 1.908163 | -0.965705 | 2.845337 | 0.1364917E+00 | 0.5332603E+00 | 0.9793196E+00 | 0.4675745E+01 | 0.4090371E-01 | 0.1927679E+00 | -0.2522208E+00 | -0.5945286E-01 |
| 70 | 3.199639 | 1.179255 | -0.952086 | 0.2475369E+00 | 0.8775323E+00 | 0.3247499E+01 | 0.7663317E+01 | 0.8848468E-02 | 0.4264557E+00 | -0.6335283E+00 | -0.2070726E+00 |
| 71 | 0.000631 | 0.863662 | 0.094253 | 0.1981195E+00 | 0.6786104E+00 | 0.2116354E+01 | 0.6837088E+01 | 0.4369737E-01 | 0.3064234E+00 | -0.4431942E+00 | -0.1367708E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 50 | 1 | 2 | 1.907124 | 1.907725 | 23 |
| 2 | 56 | 1 | 13 | 2.463665 | 2.464557 | 29 |
| 3 | 48 | 1 | 24 | 1.735669 | 1.735739 | 21 |
| 4 | 55 | 1 | 26 | 1.903180 | 1.903415 | 23 |
| 5 | 67 | 1 | 28 | 1.737750 | 1.737782 | 21 |
| 6 | 69 | 2 | 11 | 1.958063 | 1.958927 | 23 |
| 7 | 38 | 3 | 4 | 1.732139 | 1.732232 | 23 |
| 8 | 39 | 3 | 15 | 2.324214 | 2.325541 | 27 |
| 9 | 60 | 3 | 21 | 1.924454 | 1.925123 | 23 |
| 10 | 49 | 3 | 22 | 1.737114 | 1.737126 | 23 |
| 11 | 36 | 3 | 23 | 1.941548 | 1.941836 | 23 |
| 12 | 33 | 5 | 9 | 1.738483 | 1.738493 | 21 |
| 13 | 70 | 6 | 7 | 1.732257 | 1.732338 | 21 |
| 14 | 53 | 6 | 15 | 2.293304 | 2.294660 | 27 |
| 15 | 63 | 6 | 20 | 1.918185 | 1.918422 | 23 |
| 16 | 42 | 6 | 21 | 1.947438 | 1.948204 | 25 |
| 17 | 54 | 6 | 27 | 1.738601 | 1.738614 | 23 |
| 18 | 64 | 8 | 10 | 1.935047 | 1.935785 | 23 |
| 19 | 46 | 8 | 12 | 1.730935 | 1.731029 | 24 |
| 20 | 45 | 8 | 14 | 2.358255 | 2.359543 | 27 |
| 21 | 66 | 8 | 18 | 1.737965 | 1.737979 | 21 |
| 22 | 44 | 8 | 26 | 1.914118 | 1.914334 | 23 |
| 23 | 32 | 9 | 10 | 1.927042 | 1.927747 | 23 |
| 24 | 43 | 9 | 14 | 2.347310 | 2.348776 | 27 |
| 25 | 65 | 9 | 19 | 1.734339 | 1.734443 | 23 |
| 26 | 34 | 9 | 23 | 1.922431 | 1.922875 | 23 |
| 27 | 61 | 11 | 13 | 2.253909 | 2.255233 | 27 |
| 28 | 62 | 11 | 20 | 1.919803 | 1.920261 | 26 |
| 29 | 51 | 11 | 25 | 1.732451 | 1.732544 | 21 |
| 30 | 41 | 11 | 29 | 1.739107 | 1.739114 | 20 |
| 31 | 59 | 13 | 17 | 1.545610 | 1.545693 | 19 |
| 32 | 58 | 14 | 17 | 1.553370 | 1.553429 | 19 |
| 33 | 71 | 15 | 17 | 1.565571 | 1.565614 | 19 |
| 34 | 68 | 16 | 17 | 1.598685 | 1.599811 | 21 |
| 35 | 37 | 16 | 30 | 0.982043 | 0.982492 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 10672.11 |
| System | 300.10 |
| Elapsed | 11294.11 |
Report data
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