GENERAL INFO
| Title: | /PMoW P01Mo01W02O13-3H-iso-4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115017 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H3MoO13PW2 |
| 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: | 0 |
| 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 | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.59 |
| System | 0.03 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.76 |
| System | 0.02 |
| Elapsed | 0.82 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.31 |
| System | 0.06 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.46 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -127.7404 | eV |
| Kinetic Energy | 126.6017 | eV |
| Coulomb (Steric+OrbInt) Energy | -22.4667 | eV |
| XC Energy | -121.7336 | eV |
| Solvation | -1.4888 | eV |
| Total Bonding Energy | -146.8278 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000022399 |
| Orthogonalized Fragments: | 0.00022612072463 |
| SCF: | 0.00015136202820 |
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 |
|---|---|---|---|
| -2.31537240 | 3.03729179 | 10.23740318 | 10.92659667 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -16.56957421 | -5.91375095 | -3.87350125 | -9.62892698 | -4.28211893 | 26.19850120 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.060738 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.551 | 35.150 | 80.900 | 161.601 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 59.595 | 61.373 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 66.588 | 72.550 | |
| G (kJ.mol-1 // kcal.mol-1) | -14109.1 // -3372.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.798832 | 0.168026 | -1.400908 |
| O | 1.082495 | 1.442680 | -1.540425 |
| O | 0.796531 | -1.726812 | -1.526446 |
| O | -1.641893 | -2.478078 | 0.156978 |
| O | 3.035411 | -0.339674 | -2.721332 |
| O | 3.032687 | -0.324250 | 0.026702 |
| O | -1.312601 | 2.856047 | -2.383721 |
| O | -1.025123 | 2.604433 | 0.335486 |
| O | -1.782706 | -2.460540 | -2.582599 |
| O | 0.101230 | -0.105940 | 0.468281 |
| O | 1.134844 | -0.842617 | 2.654394 |
| O | -1.409815 | -0.304168 | 2.484487 |
| O | 0.389163 | 1.565810 | 2.427351 |
| Mo | -0.769381 | 1.773459 | -1.171731 |
| W | -1.097894 | -1.614854 | -1.240062 |
| W | 1.988794 | -0.237744 | -1.350416 |
| P | 0.046324 | 0.083755 | 1.979861 |
| H | -0.105952 | 2.197648 | 1.827161 |
| H | 0.990421 | -0.997311 | 3.613507 |
| H | -1.653904 | 0.134929 | 3.328534 |
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 | -1.798832 | 0.168026 | -1.400908 | 0.3189696E+03 |
| 2 | 1.082495 | 1.442680 | -1.540425 | 0.3189633E+03 |
| 3 | 0.796531 | -1.726812 | -1.526446 | 0.3188998E+03 |
| 4 | -1.641893 | -2.478078 | 0.156978 | 0.3193914E+03 |
| 5 | 3.035411 | -0.339674 | -2.721332 | 0.3193901E+03 |
| 6 | 3.032687 | -0.324250 | 0.026702 | 0.3193908E+03 |
| 7 | -1.312601 | 2.856047 | -2.383721 | 0.3195617E+03 |
| 8 | -1.025123 | 2.604433 | 0.335486 | 0.3194281E+03 |
| 9 | -1.782706 | -2.460540 | -2.582599 | 0.3193876E+03 |
| 10 | 0.101230 | -0.105940 | 0.468281 | 0.3187793E+03 |
| 11 | 1.134844 | -0.842617 | 2.654394 | 0.3186468E+03 |
| 12 | -1.409815 | -0.304168 | 2.484487 | 0.3186759E+03 |
| 13 | 0.389163 | 1.565810 | 2.427351 | 0.3187277E+03 |
| 14 | -0.769381 | 1.773459 | -1.171731 | 0.1240645E+06 |
| 15 | -1.097894 | -1.614854 | -1.240062 | 0.4361415E+07 |
| 16 | 1.988794 | -0.237744 | -1.350416 | 0.4361415E+07 |
| 17 | 0.046324 | 0.083755 | 1.979861 | 0.2439601E+04 |
| 18 | -0.105952 | 2.197648 | 1.827161 | 0.4285616E+00 |
| 19 | 0.990421 | -0.997311 | 3.613507 | 0.4454171E+00 |
| 20 | -1.653904 | 0.134929 | 3.328534 | 0.4461875E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | -1.457588 | -0.660575 | -1.316720 | 0.1469454E+00 | 0.5928718E+00 | 0.1169681E+01 | 0.4756040E+01 | 0.2765940E-01 | 0.2163004E+00 | -0.2843828E+00 | -0.6808244E-01 |
| 22 | -0.482033 | -0.831393 | -0.347889 | 0.3047932E-01 | 0.1183903E+00 | 0.2953805E-01 | 0.1731035E+01 | 0.5296250E-01 | 0.2827078E-01 | -0.2694400E-01 | 0.1326784E-02 |
| 23 | 1.011125 | -0.164574 | -0.403894 | 0.2733676E-01 | 0.1051576E+00 | 0.2224575E-01 | 0.1625616E+01 | 0.7489547E-01 | 0.2464900E-01 | -0.2300861E-01 | 0.1640390E-02 |
| 24 | -0.536084 | -0.059315 | 2.204899 | 0.1911272E+00 | 0.5694974E+00 | 0.1757311E+01 | 0.7673481E+01 | 0.1074797E+00 | 0.2770007E+00 | -0.4116271E+00 | -0.1346264E+00 |
| 25 | 0.472943 | -0.287120 | 2.275263 | 0.1944335E+00 | 0.5963064E+00 | 0.1907010E+01 | 0.7541000E+01 | 0.7595843E-01 | 0.2867488E+00 | -0.4244211E+00 | -0.1376722E+00 |
| 26 | 0.171616 | 0.687242 | 2.148357 | 0.1940229E+00 | 0.5785358E+00 | 0.1813392E+01 | 0.7745295E+01 | 0.9591912E-01 | 0.2831281E+00 | -0.4216222E+00 | -0.1384941E+00 |
| 27 | 2.556779 | -0.284827 | -0.603694 | 0.2496147E+00 | 0.8801853E+00 | 0.3285318E+01 | 0.7747400E+01 | 0.5651373E-02 | 0.4308287E+00 | -0.6416111E+00 | -0.2107824E+00 |
| 28 | -0.087793 | -1.659512 | -1.383819 | 0.1478080E+00 | 0.5990164E+00 | 0.1188724E+01 | 0.4753398E+01 | 0.2813774E-01 | 0.2184762E+00 | -0.2871983E+00 | -0.6872210E-01 |
| 29 | 1.494417 | 0.650830 | -1.441605 | 0.1480089E+00 | 0.6006496E+00 | 0.1197004E+01 | 0.4751219E+01 | 0.2544626E-01 | 0.2190173E+00 | -0.2878723E+00 | -0.6885494E-01 |
| 31 | -1.061209 | 2.355102 | -1.820099 | 0.2424482E+00 | 0.8441552E+00 | 0.3052175E+01 | 0.7695246E+01 | 0.8753958E-02 | 0.4113584E+00 | -0.6116781E+00 | -0.2003197E+00 |
| 32 | -0.903586 | 2.216642 | -0.363208 | 0.2266959E+00 | 0.7937454E+00 | 0.2658354E+01 | 0.7317087E+01 | 0.1245176E-01 | 0.3742869E+00 | -0.5501374E+00 | -0.1758505E+00 |
| 33 | -0.414873 | 2.279705 | 1.295164 | 0.3434132E-01 | 0.1078745E+00 | 0.4976584E-01 | 0.2317693E+01 | 0.4385972E-01 | 0.2839658E-01 | -0.2982454E-01 | -0.1427959E-02 |
| 34 | 0.068695 | 0.005242 | 1.364290 | 0.2157806E+00 | 0.8758518E+00 | 0.2963411E+01 | 0.6107588E+01 | 0.1951456E-01 | 0.3688646E+00 | -0.5187662E+00 | -0.1499016E+00 |
| 36 | -1.298598 | 0.916757 | -1.283746 | 0.1388302E+00 | 0.5561189E+00 | 0.1014155E+01 | 0.4612316E+01 | 0.3261434E-01 | 0.1995613E+00 | -0.2600929E+00 | -0.6053159E-01 |
| 37 | -1.595049 | 0.041367 | 3.144013 | 0.3284931E+00 | -0.1812625E+01 | 0.6433162E+01 | -0.5945415E+01 | 0.9509901E-02 | 0.1469295E+00 | -0.7470154E+00 | -0.6000859E+00 |
| 39 | -0.325807 | 0.808542 | -0.319253 | 0.2604386E-01 | 0.1025754E+00 | 0.2081031E-01 | 0.1537254E+01 | 0.5762891E-01 | 0.2366608E-01 | -0.2168832E-01 | 0.1977764E-02 |
| 40 | 1.342370 | -1.021772 | -1.435101 | 0.1491813E+00 | 0.6051020E+00 | 0.1213405E+01 | 0.4778685E+01 | 0.2891951E-01 | 0.2213333E+00 | -0.2913911E+00 | -0.7005782E-01 |
| 41 | 0.206442 | 1.582807 | -1.356618 | 0.1397944E+00 | 0.5633041E+00 | 0.1038465E+01 | 0.4606310E+01 | 0.2829878E-01 | 0.2019987E+00 | -0.2631714E+00 | -0.6117270E-01 |
| 43 | 1.017088 | -0.959905 | 3.403605 | 0.3280125E+00 | -0.1813252E+01 | 0.6433389E+01 | -0.5928875E+01 | 0.8477111E-02 | 0.1457307E+00 | -0.7447745E+00 | -0.5990438E+00 |
| 44 | 2.558378 | -0.293193 | -2.092428 | 0.2504996E+00 | 0.8940468E+00 | 0.3329389E+01 | 0.7672401E+01 | 0.1883196E-01 | 0.4348197E+00 | -0.6461277E+00 | -0.2113080E+00 |
| 45 | -1.394039 | -2.084514 | -0.482415 | 0.2497419E+00 | 0.8801818E+00 | 0.3287613E+01 | 0.7754012E+01 | 0.5119013E-02 | 0.4310695E+00 | -0.6420936E+00 | -0.2110240E+00 |
| 46 | -1.470210 | -2.074897 | -1.966557 | 0.2501686E+00 | 0.8974492E+00 | 0.3332123E+01 | 0.7626490E+01 | 0.1958284E-01 | 0.4347577E+00 | -0.6451531E+00 | -0.2103954E+00 |
| 47 | 0.000187 | 2.055432 | 1.956906 | 0.3110852E+00 | -0.1643168E+01 | 0.5590536E+01 | -0.5989585E+01 | 0.8474168E-02 | 0.1362176E+00 | -0.6832272E+00 | -0.5470096E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | -0.350241 | 1.369491 | 0.902461 | 0.1148046E-01 | 0.4889262E-01 | 0.2054032E-02 | 0.8234461E+00 | -0.1539940E+01 | 0.9826288E-02 | -0.7429421E-02 | 0.2396867E-02 |
| 35 | 0.349375 | 0.728862 | -0.549431 | 0.2037495E-01 | 0.7734107E-01 | 0.7887866E-02 | 0.1354245E+01 | -0.4036276E+01 | 0.1725429E-01 | -0.1517332E-01 | 0.2080976E-02 |
| 38 | -0.703252 | 0.332680 | -0.499935 | 0.2133902E-01 | 0.8104296E-01 | 0.8117853E-02 | 0.1395903E+01 | -0.2854051E+01 | 0.1822083E-01 | -0.1618092E-01 | 0.2039908E-02 |
| 42 | 0.614960 | -0.708033 | -0.571483 | 0.2210598E-01 | 0.8578913E-01 | 0.9730759E-02 | 0.1398611E+01 | -0.4208231E+01 | 0.1929759E-01 | -0.1714790E-01 | 0.2149692E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 36 | 1 | 3 | 1.920861 | 1.921397 | 23 |
| 2 | 21 | 1 | 4 | 1.922458 | 1.922911 | 23 |
| 3 | 41 | 2 | 3 | 1.916976 | 1.917488 | 23 |
| 4 | 29 | 2 | 6 | 1.918672 | 1.919098 | 23 |
| 5 | 31 | 3 | 10 | 1.713478 | 1.713525 | 21 |
| 6 | 32 | 3 | 11 | 1.740007 | 1.740097 | 21 |
| 7 | 39 | 3 | 13 | 2.641921 | 2.642443 | 29 |
| 8 | 28 | 4 | 5 | 1.919217 | 1.919664 | 23 |
| 9 | 45 | 4 | 7 | 1.729975 | 1.730036 | 21 |
| 10 | 46 | 4 | 12 | 1.728166 | 1.728219 | 21 |
| 11 | 22 | 4 | 13 | 2.575491 | 2.576072 | 29 |
| 12 | 40 | 5 | 6 | 1.915673 | 1.916109 | 23 |
| 13 | 44 | 6 | 8 | 1.727775 | 1.727831 | 21 |
| 14 | 27 | 6 | 9 | 1.730217 | 1.730275 | 21 |
| 15 | 23 | 6 | 13 | 2.624487 | 2.625224 | 29 |
| 16 | 33 | 11 | 18 | 1.798733 | 1.817900 | 25 |
| 17 | 34 | 13 | 14 | 1.524425 | 1.524454 | 19 |
| 18 | 25 | 14 | 15 | 1.580518 | 1.581729 | 20 |
| 19 | 24 | 14 | 16 | 1.589174 | 1.590313 | 19 |
| 20 | 26 | 14 | 17 | 1.585646 | 1.586232 | 19 |
| 21 | 43 | 15 | 19 | 0.982184 | 0.982694 | 16 |
| 22 | 37 | 16 | 20 | 0.982243 | 0.982742 | 16 |
| 23 | 47 | 17 | 18 | 1.002291 | 1.002556 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 2810.16 |
| System | 203.00 |
| Elapsed | 3133.58 |
Report data
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