GENERAL INFO
| Title: | /PMoW P01Mo00W06O22-0H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115093 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O22PW6 |
| 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: | -3 |
| 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 | 0.59 |
| System | 0.02 |
| Elapsed | 0.65 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.47 |
| System | 0.01 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.35 |
| System | 0.02 |
| Elapsed | 1.41 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -215.5531 | eV |
| Kinetic Energy | 225.7913 | eV |
| Coulomb (Steric+OrbInt) Energy | -31.4883 | eV |
| XC Energy | -221.0455 | eV |
| Solvation | -12.3493 | eV |
| Total Bonding Energy | -254.6448 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000035390 |
| Orthogonalized Fragments: | 0.00029458526709 |
| SCF: | 0.00024724855035 |
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 |
|---|---|---|---|
| -1.56300299 | -2.40754667 | -0.06162317 | 2.87107240 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2.77333712 | -26.72959524 | -35.91391624 | 17.85261314 | 31.94265166 | -15.07927601 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.051965 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.763 | 39.459 | 126.175 | 213.397 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 66.023 | 67.800 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 106.465 | 112.427 | |
| G (kJ.mol-1 // kcal.mol-1) | -24549.5 // -5867.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | -0.241040 | -2.358717 | 2.589744 |
| W | 0.106945 | 2.198461 | -2.587974 |
| W | 2.676915 | 2.105872 | -0.380018 |
| W | -1.447179 | -2.502071 | -0.953860 |
| W | -2.896171 | 0.467438 | -1.739947 |
| W | 2.303561 | -0.110612 | 2.573091 |
| O | 1.494044 | -1.824543 | 3.144450 |
| O | 0.374151 | 0.854783 | -3.655290 |
| O | -3.635573 | 0.686690 | -3.306328 |
| O | 3.911171 | 1.075139 | -1.038693 |
| O | -2.812019 | -1.463919 | -1.842077 |
| O | -0.029057 | -2.470811 | -1.952331 |
| O | 0.567463 | -0.461626 | 1.346159 |
| O | -1.333753 | -0.296364 | -0.287817 |
| O | 0.686583 | 1.205974 | -0.592088 |
| O | -0.946590 | 1.660527 | 1.382963 |
| O | -2.163927 | -4.063774 | -1.251503 |
| O | -4.124766 | 0.909376 | -0.594926 |
| O | 2.437340 | 1.401510 | 1.391632 |
| O | 1.834789 | 2.798844 | -2.007373 |
| O | -0.278413 | 3.542829 | -3.629631 |
| O | -1.636390 | 1.913882 | -1.812527 |
| O | -1.430925 | -1.381438 | 3.397566 |
| O | 2.212490 | 0.731962 | 4.093022 |
| O | -0.868271 | -2.793450 | 0.844609 |
| O | 3.463428 | 3.596667 | 0.071585 |
| O | -0.334506 | -3.916472 | 3.367708 |
| O | 3.923930 | -0.730116 | 2.415918 |
| P | -0.308929 | 0.610859 | 0.534639 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 29 |
| 3,-1 | 34 |
| 3,+1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -0.241040 | -2.358717 | 2.589744 | 0.4361416E+07 |
| 2 | 0.106945 | 2.198461 | -2.587974 | 0.4361416E+07 |
| 3 | 2.676915 | 2.105872 | -0.380018 | 0.4361416E+07 |
| 4 | -1.447179 | -2.502071 | -0.953860 | 0.4361416E+07 |
| 5 | -2.896171 | 0.467438 | -1.739947 | 0.4361416E+07 |
| 6 | 2.303561 | -0.110612 | 2.573091 | 0.4361415E+07 |
| 7 | 1.494044 | -1.824543 | 3.144450 | 0.3189238E+03 |
| 8 | 0.374151 | 0.854783 | -3.655290 | 0.3193528E+03 |
| 9 | -3.635573 | 0.686690 | -3.306328 | 0.3193100E+03 |
| 10 | 3.911171 | 1.075139 | -1.038693 | 0.3193381E+03 |
| 11 | -2.812019 | -1.463919 | -1.842077 | 0.3189154E+03 |
| 12 | -0.029057 | -2.470811 | -1.952331 | 0.3193547E+03 |
| 13 | 0.567463 | -0.461626 | 1.346159 | 0.3187451E+03 |
| 14 | -1.333753 | -0.296364 | -0.287817 | 0.3187182E+03 |
| 15 | 0.686583 | 1.205974 | -0.592088 | 0.3187345E+03 |
| 16 | -0.946590 | 1.660527 | 1.382963 | 0.3190032E+03 |
| 17 | -2.163927 | -4.063774 | -1.251503 | 0.3193149E+03 |
| 18 | -4.124766 | 0.909376 | -0.594926 | 0.3193432E+03 |
| 19 | 2.437340 | 1.401510 | 1.391632 | 0.3187843E+03 |
| 20 | 1.834789 | 2.798844 | -2.007373 | 0.3189249E+03 |
| 21 | -0.278413 | 3.542829 | -3.629631 | 0.3193127E+03 |
| 22 | -1.636390 | 1.913882 | -1.812527 | 0.3188277E+03 |
| 23 | -1.430925 | -1.381438 | 3.397566 | 0.3193358E+03 |
| 24 | 2.212490 | 0.731962 | 4.093022 | 0.3193302E+03 |
| 25 | -0.868271 | -2.793450 | 0.844609 | 0.3187512E+03 |
| 26 | 3.463428 | 3.596667 | 0.071585 | 0.3193107E+03 |
| 27 | -0.334506 | -3.916472 | 3.367708 | 0.3193086E+03 |
| 28 | 3.923930 | -0.730116 | 2.415918 | 0.3193248E+03 |
| 29 | -0.308929 | 0.610859 | 0.534639 | 0.2439648E+04 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | -1.364513 | -1.357075 | -0.594976 | 0.5699301E-01 | 0.2323167E+00 | 0.1407033E+00 | 0.2503622E+01 | 0.9970415E-02 | 0.6295417E-01 | -0.6782916E-01 | -0.4874991E-02 |
| 32 | 0.157320 | -1.368909 | 1.940513 | 0.4545972E-01 | 0.1808442E+00 | 0.7973884E-01 | 0.2206412E+01 | 0.5706853E-01 | 0.4676640E-01 | -0.4832175E-01 | -0.1555348E-02 |
| 34 | 1.024927 | 2.506139 | -2.262364 | 0.1523231E+00 | 0.5798657E+00 | 0.1214656E+01 | 0.5162918E+01 | 0.5961374E-01 | 0.2213859E+00 | -0.2978054E+00 | -0.7641948E-01 |
| 36 | 1.635287 | 1.634677 | -0.462868 | 0.7561549E-01 | 0.3043116E+00 | 0.2637227E+00 | 0.3061817E+01 | 0.6562778E-01 | 0.8954137E-01 | -0.1030048E+00 | -0.1346347E-01 |
| 37 | 2.210565 | 2.459726 | -1.238505 | 0.1374053E+00 | 0.5304936E+00 | 0.9840952E+00 | 0.4752684E+01 | 0.5557224E-01 | 0.1934685E+00 | -0.2543135E+00 | -0.6084505E-01 |
| 38 | -2.831131 | -0.557961 | -1.782872 | 0.1455174E+00 | 0.5548824E+00 | 0.1102479E+01 | 0.4999623E+01 | 0.5334979E-01 | 0.2080722E+00 | -0.2774238E+00 | -0.6935159E-01 |
| 39 | -2.071055 | 0.094434 | -0.982243 | 0.6419794E-01 | 0.2579310E+00 | 0.1812919E+00 | 0.2749866E+01 | 0.3380147E-01 | 0.7254165E-01 | -0.8060055E-01 | -0.8058900E-02 |
| 40 | -3.295087 | 0.584667 | -2.587715 | 0.2383297E+00 | 0.8954771E+00 | 0.3115097E+01 | 0.7049997E+01 | 0.2491235E-01 | 0.4122925E+00 | -0.6007156E+00 | -0.1884232E+00 |
| 41 | -1.835800 | -3.346271 | -1.115040 | 0.2395514E+00 | 0.8956677E+00 | 0.3135211E+01 | 0.7108818E+01 | 0.2414576E-01 | 0.4145754E+00 | -0.6052338E+00 | -0.1906585E+00 |
| 42 | -1.139558 | -2.642166 | 0.006935 | 0.1476496E+00 | 0.6287924E+00 | 0.1265296E+01 | 0.4520222E+01 | 0.8809534E-02 | 0.2232271E+00 | -0.2892562E+00 | -0.6602903E-01 |
| 43 | -2.167493 | -1.932289 | -1.412264 | 0.1468333E+00 | 0.5656614E+00 | 0.1134033E+01 | 0.4978488E+01 | 0.4927704E-01 | 0.2116160E+00 | -0.2818167E+00 | -0.7020067E-01 |
| 44 | -0.717901 | 0.243424 | 0.198738 | 0.1852788E+00 | 0.5491354E+00 | 0.1610401E+01 | 0.7556309E+01 | 0.3716739E-01 | 0.2644158E+00 | -0.3915477E+00 | -0.1271319E+00 |
| 46 | 0.050349 | 0.183686 | 0.861844 | 0.1820456E+00 | 0.5200293E+00 | 0.1499468E+01 | 0.7748525E+01 | 0.3007243E-01 | 0.2545657E+00 | -0.3791241E+00 | -0.1245584E+00 |
| 47 | -0.818002 | 2.033415 | -2.175808 | 0.1437524E+00 | 0.5905937E+00 | 0.1143763E+01 | 0.4602735E+01 | 0.7816958E-02 | 0.2116967E+00 | -0.2757450E+00 | -0.6404829E-01 |
| 48 | 0.381600 | 1.681979 | -1.542301 | 0.5850131E-01 | 0.2340155E+00 | 0.1452989E+00 | 0.2596039E+01 | 0.1472748E-01 | 0.6431564E-01 | -0.7012740E-01 | -0.5811763E-02 |
| 49 | 3.181464 | -0.447564 | 2.487378 | 0.2414767E+00 | 0.8743439E+00 | 0.3126651E+01 | 0.7379996E+01 | 0.2792100E-01 | 0.4145846E+00 | -0.6105832E+00 | -0.1959986E+00 |
| 50 | -2.211990 | 1.225210 | -1.782540 | 0.1476137E+00 | 0.5997596E+00 | 0.1199209E+01 | 0.4737114E+01 | 0.9208321E-02 | 0.2183403E+00 | -0.2867408E+00 | -0.6840043E-01 |
| 51 | -3.564195 | 0.707285 | -1.120230 | 0.2448459E+00 | 0.8614722E+00 | 0.3141393E+01 | 0.7665258E+01 | 0.6734841E-02 | 0.4187206E+00 | -0.6220732E+00 | -0.2033526E+00 |
| 52 | -0.678301 | -2.486957 | -1.496464 | 0.2461058E+00 | 0.8699493E+00 | 0.3196054E+01 | 0.7655773E+01 | 0.5482784E-02 | 0.4224972E+00 | -0.6275070E+00 | -0.2050098E+00 |
| 53 | -0.572180 | -2.578136 | 1.655490 | 0.1502575E+00 | 0.6405871E+00 | 0.1311721E+01 | 0.4568375E+01 | 0.5526598E-02 | 0.2286996E+00 | -0.2972524E+00 | -0.6855282E-01 |
| 54 | -0.291719 | -3.200930 | 3.011219 | 0.2396450E+00 | 0.8867698E+00 | 0.3111011E+01 | 0.7184828E+01 | 0.1918313E-01 | 0.4132653E+00 | -0.6048382E+00 | -0.1915729E+00 |
| 55 | 0.682387 | -2.059321 | 2.874862 | 0.1599858E+00 | 0.6113523E+00 | 0.1354885E+01 | 0.5314436E+01 | 0.5550225E-01 | 0.2372667E+00 | -0.3216954E+00 | -0.8442866E-01 |
| 57 | -0.886315 | -1.829905 | 3.029152 | 0.2433908E+00 | 0.8673353E+00 | 0.3140937E+01 | 0.7538176E+01 | 0.3850875E-02 | 0.4169778E+00 | -0.6171218E+00 | -0.2001440E+00 |
| 58 | 1.853467 | -1.012439 | 2.860331 | 0.1299420E+00 | 0.5059183E+00 | 0.8768166E+00 | 0.4540622E+01 | 0.4787712E-01 | 0.1800357E+00 | -0.2335919E+00 | -0.5355614E-01 |
| 59 | 2.541409 | 1.717510 | 0.556260 | 0.1455213E+00 | 0.6106321E+00 | 0.1204423E+01 | 0.4543369E+01 | 0.1318295E-01 | 0.2173690E+00 | -0.2820799E+00 | -0.6471095E-01 |
| 60 | 3.100992 | 2.913912 | -0.135483 | 0.2393107E+00 | 0.8785018E+00 | 0.3091870E+01 | 0.7235590E+01 | 0.2895852E-01 | 0.4112703E+00 | -0.6029151E+00 | -0.1916448E+00 |
| 62 | -0.101122 | 2.926496 | -3.150776 | 0.2397009E+00 | 0.8911897E+00 | 0.3128589E+01 | 0.7151974E+01 | 0.2309063E-01 | 0.4141052E+00 | -0.6054129E+00 | -0.1913077E+00 |
| 63 | 1.392763 | -0.266437 | 1.928069 | 0.8347388E-01 | 0.3336603E+00 | 0.3275160E+00 | 0.3292756E+01 | 0.7863859E-01 | 0.1013876E+00 | -0.1193602E+00 | -0.1797256E-01 |
| 64 | 3.347532 | 1.547995 | -0.737312 | 0.2440435E+00 | 0.8671451E+00 | 0.3153971E+01 | 0.7573563E+01 | 0.1489161E-01 | 0.4181649E+00 | -0.6195436E+00 | -0.2013787E+00 |
| 65 | -0.569802 | 1.040890 | 0.881373 | 0.2323439E+00 | 0.1080305E+01 | 0.3771706E+01 | 0.5601256E+01 | 0.7167084E-02 | 0.4321787E+00 | -0.5942810E+00 | -0.1621023E+00 |
| 66 | 0.094889 | 0.850170 | 0.083708 | 0.1777724E+00 | 0.4807501E+00 | 0.1349691E+01 | 0.8056279E+01 | 0.3009075E-01 | 0.2415024E+00 | -0.3628172E+00 | -0.1213149E+00 |
| 67 | 2.367269 | 0.682957 | 1.929260 | 0.1444853E+00 | 0.6087197E+00 | 0.1189928E+01 | 0.4503692E+01 | 0.7379667E-02 | 0.2156819E+00 | -0.2791838E+00 | -0.6350193E-01 |
| 68 | 2.254712 | 0.345856 | 3.397340 | 0.2426099E+00 | 0.8665990E+00 | 0.3121252E+01 | 0.7504283E+01 | 0.2327449E-01 | 0.4154000E+00 | -0.6141502E+00 | -0.1987502E+00 |
| 69 | 0.252265 | 1.471086 | -3.168687 | 0.2446878E+00 | 0.8696213E+00 | 0.3173033E+01 | 0.7585256E+01 | 0.6021525E-02 | 0.4197827E+00 | -0.6221601E+00 | -0.2023774E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -0.569666 | -1.280583 | 0.666982 | 0.1047196E-01 | 0.4844803E-01 | 0.1615724E-02 | 0.7129352E+00 | -0.1297916E+01 | 0.9513851E-02 | -0.6915694E-02 | 0.2598156E-02 |
| 33 | 1.104682 | 1.989991 | -1.385003 | 0.3652562E-01 | 0.1572945E+00 | 0.3421465E-01 | 0.1761552E+01 | -0.4792749E+01 | 0.3776085E-01 | -0.3619808E-01 | 0.1562772E-02 |
| 35 | 1.226236 | 0.873346 | 0.831220 | 0.1485497E-01 | 0.6770101E-01 | 0.3713313E-02 | 0.9137016E+00 | -0.1450563E+01 | 0.1386094E-01 | -0.1079663E-01 | 0.3064312E-02 |
| 45 | -0.862705 | 1.129107 | -0.865118 | 0.1400115E-01 | 0.6219589E-01 | 0.3178700E-02 | 0.9011376E+00 | -0.1456243E+01 | 0.1270127E-01 | -0.9853578E-02 | 0.2847697E-02 |
| 56 | -1.973305 | -0.976117 | -1.032987 | 0.3469406E-01 | 0.1519616E+00 | 0.3216835E-01 | 0.1673547E+01 | -0.5806795E+01 | 0.3592338E-01 | -0.3385637E-01 | 0.2067014E-02 |
| 61 | 0.739649 | -1.281644 | 2.230870 | 0.3370162E-01 | 0.1391257E+00 | 0.2412101E-01 | 0.1741635E+01 | -0.2733851E+01 | 0.3328371E-01 | -0.3178599E-01 | 0.1497718E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 55 | 1 | 2 | 1.898305 | 1.898756 | 23 |
| 2 | 32 | 1 | 13 | 2.408139 | 2.409255 | 27 |
| 3 | 57 | 1 | 24 | 1.738815 | 1.738883 | 23 |
| 4 | 53 | 1 | 26 | 1.904706 | 1.904968 | 23 |
| 5 | 54 | 1 | 28 | 1.743722 | 1.743742 | 22 |
| 6 | 58 | 2 | 11 | 1.979729 | 1.980688 | 23 |
| 7 | 69 | 3 | 4 | 1.736673 | 1.736749 | 21 |
| 8 | 48 | 3 | 15 | 2.303165 | 2.304480 | 27 |
| 9 | 34 | 3 | 21 | 1.919116 | 1.919719 | 25 |
| 10 | 62 | 3 | 22 | 1.743811 | 1.743821 | 23 |
| 11 | 47 | 3 | 23 | 1.929123 | 1.929414 | 23 |
| 12 | 40 | 5 | 9 | 1.745949 | 1.745956 | 20 |
| 13 | 64 | 6 | 7 | 1.737714 | 1.737768 | 21 |
| 14 | 36 | 6 | 15 | 2.194586 | 2.196005 | 25 |
| 15 | 59 | 6 | 20 | 1.921527 | 1.921929 | 23 |
| 16 | 37 | 6 | 21 | 1.958997 | 1.959788 | 23 |
| 17 | 60 | 6 | 27 | 1.744999 | 1.745006 | 20 |
| 18 | 43 | 8 | 10 | 1.931185 | 1.931925 | 23 |
| 19 | 52 | 8 | 12 | 1.734644 | 1.734727 | 21 |
| 20 | 30 | 8 | 14 | 2.306864 | 2.308171 | 27 |
| 21 | 41 | 8 | 18 | 1.743915 | 1.743924 | 21 |
| 22 | 42 | 8 | 26 | 1.911682 | 1.912005 | 23 |
| 23 | 38 | 9 | 10 | 1.935885 | 1.936647 | 25 |
| 24 | 39 | 9 | 14 | 2.265662 | 2.266893 | 27 |
| 25 | 51 | 9 | 19 | 1.736614 | 1.736706 | 21 |
| 26 | 50 | 9 | 23 | 1.919510 | 1.919969 | 23 |
| 27 | 63 | 11 | 13 | 2.154672 | 2.155931 | 25 |
| 28 | 67 | 11 | 20 | 1.923605 | 1.924134 | 23 |
| 29 | 68 | 11 | 25 | 1.740234 | 1.740264 | 21 |
| 30 | 49 | 11 | 29 | 1.741862 | 1.741875 | 23 |
| 31 | 46 | 13 | 17 | 1.605257 | 1.605378 | 21 |
| 32 | 44 | 14 | 17 | 1.596794 | 1.596803 | 20 |
| 33 | 66 | 15 | 17 | 1.617010 | 1.617045 | 21 |
| 34 | 65 | 16 | 17 | 1.492672 | 1.492680 | 20 |
Timing
| Factor | |
|---|---|
| Cpu | 10679.56 |
| System | 299.84 |
| Elapsed | 11314.05 |
Report data
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