GENERAL INFO
| Title: | /PTaW P01Ta01W02O13-0H-iso-1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116105 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O13PTaW2 |
| 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: | -4 |
| 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 | 0.60 |
| System | 0.02 |
| Elapsed | 0.66 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.32 |
| System | 0.05 |
| Elapsed | 1.41 |
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
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -116.9938 | eV |
| Kinetic Energy | 129.3306 | eV |
| Coulomb (Steric+OrbInt) Energy | 6.1688 | eV |
| XC Energy | -144.9376 | eV |
| Solvation | -26.7386 | eV |
| Total Bonding Energy | -153.1706 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000019418 |
| Orthogonalized Fragments: | 0.00020306007512 |
| SCF: | 0.00014567417372 |
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 |
|---|---|---|---|
| 2.94861169 | 4.28830087 | -2.03200987 | 5.58685058 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 13.78100232 | -8.16215967 | -3.83723058 | 7.50835369 | -5.64340353 | -21.28935602 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.167477 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.871 | 35.143 | 69.566 | 150.579 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 37.535 | 39.313 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 61.029 | 66.991 | |
| G (kJ.mol-1 // kcal.mol-1) | -14799.6 // -3537.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.051862 | 0.233288 | -1.225414 |
| O | 1.064861 | 1.550152 | -1.488142 |
| O | 0.956433 | -1.829837 | -1.231639 |
| O | -1.847106 | -2.701643 | 0.163328 |
| O | 2.842729 | -0.254943 | -2.550484 |
| O | 3.057278 | -0.170608 | 0.214588 |
| O | -1.260615 | 2.557182 | -2.547139 |
| O | -1.256621 | 2.789964 | 0.217162 |
| O | -1.507290 | -2.191402 | -2.622823 |
| O | 0.038667 | 0.051734 | 0.164741 |
| O | 0.647259 | -1.343950 | 2.281636 |
| O | -1.493276 | 0.121156 | 2.270897 |
| O | 0.845452 | 1.241953 | 2.358723 |
| W | -0.846856 | 1.682287 | -1.070617 |
| W | 1.876817 | -0.185506 | -1.074209 |
| Ta | -1.073911 | -1.565792 | -0.984892 |
| P | 0.007941 | 0.016064 | 1.981185 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 17 |
| 3,-1 | 19 |
| 3,+1 | 3 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.051862 | 0.233288 | -1.225414 | 0.3189289E+03 |
| 2 | 1.064861 | 1.550152 | -1.488142 | 0.3189393E+03 |
| 3 | 0.956433 | -1.829837 | -1.231639 | 0.3189288E+03 |
| 4 | -1.847106 | -2.701643 | 0.163328 | 0.3191304E+03 |
| 5 | 2.842729 | -0.254943 | -2.550484 | 0.3192271E+03 |
| 6 | 3.057278 | -0.170608 | 0.214588 | 0.3192849E+03 |
| 7 | -1.260615 | 2.557182 | -2.547139 | 0.3192271E+03 |
| 8 | -1.256621 | 2.789964 | 0.217162 | 0.3192854E+03 |
| 9 | -1.507290 | -2.191402 | -2.622823 | 0.3190950E+03 |
| 10 | 0.038667 | 0.051734 | 0.164741 | 0.3188273E+03 |
| 11 | 0.647259 | -1.343950 | 2.281636 | 0.3188814E+03 |
| 12 | -1.493276 | 0.121156 | 2.270897 | 0.3188813E+03 |
| 13 | 0.845452 | 1.241953 | 2.358723 | 0.3188765E+03 |
| 14 | -0.846856 | 1.682287 | -1.070617 | 0.4361416E+07 |
| 15 | 1.876817 | -0.185506 | -1.074209 | 0.4361416E+07 |
| 16 | -1.073911 | -1.565792 | -0.984892 | 0.3882647E+07 |
| 17 | 0.007941 | 0.016064 | 1.981185 | 0.2439785E+04 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 18 | 1.375289 | -1.057756 | -1.150764 | 0.1647976E+00 | 0.6070297E+00 | 0.1379985E+01 | 0.5623260E+01 | 0.5924365E-01 | 0.2434002E+00 | -0.3350429E+00 | -0.9164276E-01 |
| 19 | -0.003369 | -1.688227 | -1.107964 | 0.1039136E+00 | 0.4236444E+00 | 0.5614631E+00 | 0.3735931E+01 | 0.6651555E-01 | 0.1365535E+00 | -0.1671959E+00 | -0.3064239E-01 |
| 20 | 0.925568 | -0.060677 | -0.422783 | 0.7363551E-01 | 0.2784976E+00 | 0.2282714E+00 | 0.3200888E+01 | 0.2314532E-01 | 0.8355959E-01 | -0.9749478E-01 | -0.1393519E-01 |
| 22 | -0.386683 | 0.839122 | -0.421217 | 0.7371754E-01 | 0.2785814E+00 | 0.2286410E+00 | 0.3205870E+01 | 0.2363132E-01 | 0.8364254E-01 | -0.9763974E-01 | -0.1399720E-01 |
| 24 | -1.481271 | 0.901222 | -1.145816 | 0.1648107E+00 | 0.6070529E+00 | 0.1380250E+01 | 0.5623789E+01 | 0.5920688E-01 | 0.2434229E+00 | -0.3350825E+00 | -0.9165965E-01 |
| 25 | -1.069518 | 2.283095 | -0.373625 | 0.2378485E+00 | 0.8522056E+00 | 0.2996202E+01 | 0.7383057E+01 | 0.5031021E-02 | 0.4041960E+00 | -0.5953406E+00 | -0.1911446E+00 |
| 26 | -1.068103 | 2.152449 | -1.868886 | 0.2260914E+00 | 0.8685169E+00 | 0.2823619E+01 | 0.6657454E+01 | 0.2650318E-01 | 0.3856741E+00 | -0.5542190E+00 | -0.1685449E+00 |
| 27 | 0.268650 | -0.538061 | 2.097831 | 0.2127954E+00 | 0.8516391E+00 | 0.2734188E+01 | 0.6137073E+01 | 0.4478973E-01 | 0.3597136E+00 | -0.5065175E+00 | -0.1468039E+00 |
| 29 | 0.020331 | 0.030410 | 1.242455 | 0.1143405E+00 | 0.8432995E-01 | 0.1690476E+00 | 0.2201059E+02 | 0.1925444E-02 | 0.9139465E-01 | -0.1617068E+00 | -0.7031216E-01 |
| 30 | 0.349497 | 0.515971 | 2.129111 | 0.2129611E+00 | 0.8546077E+00 | 0.2746546E+01 | 0.6123696E+01 | 0.4587813E-01 | 0.3604912E+00 | -0.5073304E+00 | -0.1468393E+00 |
| 31 | 2.517224 | -0.177805 | -0.376689 | 0.2376089E+00 | 0.8512422E+00 | 0.2988910E+01 | 0.7379007E+01 | 0.5036017E-02 | 0.4035954E+00 | -0.5943803E+00 | -0.1907849E+00 |
| 32 | 2.395513 | -0.221787 | -1.872310 | 0.2260193E+00 | 0.8684231E+00 | 0.2821833E+01 | 0.6654635E+01 | 0.2640278E-01 | 0.3855305E+00 | -0.5539551E+00 | -0.1684247E+00 |
| 33 | -1.573904 | -0.611098 | -1.104703 | 0.1040438E+00 | 0.4242117E+00 | 0.5629886E+00 | 0.3738730E+01 | 0.6661707E-01 | 0.1367858E+00 | -0.1675187E+00 | -0.3073289E-01 |
| 34 | -0.500353 | -0.731776 | -0.378642 | 0.6461052E-01 | 0.2597445E+00 | 0.1867467E+00 | 0.2759977E+01 | 0.4897446E-01 | 0.7316113E-01 | -0.8138613E-01 | -0.8224999E-02 |
| 35 | -0.603745 | 0.059063 | 2.093503 | 0.2128071E+00 | 0.8516892E+00 | 0.2734502E+01 | 0.6137274E+01 | 0.4444234E-01 | 0.3597419E+00 | -0.5065616E+00 | -0.1468196E+00 |
| 36 | 1.432886 | 0.730139 | -1.281556 | 0.1380611E+00 | 0.5155369E+00 | 0.9506562E+00 | 0.4929533E+01 | 0.6748541E-01 | 0.1918127E+00 | -0.2547411E+00 | -0.6292842E-01 |
| 37 | -1.491529 | -2.179229 | -0.367906 | 0.2130166E+00 | 0.7711101E+00 | 0.2375578E+01 | 0.6789729E+01 | 0.7921554E-02 | 0.3466695E+00 | -0.5005615E+00 | -0.1538920E+00 |
| 38 | -1.305510 | -1.900109 | -1.866612 | 0.2041299E+00 | 0.7741395E+00 | 0.2252081E+01 | 0.6299485E+01 | 0.3153942E-01 | 0.3322183E+00 | -0.4709016E+00 | -0.1386834E+00 |
| 39 | 0.167227 | 1.598023 | -1.279851 | 0.1377620E+00 | 0.5145244E+00 | 0.9462797E+00 | 0.4921409E+01 | 0.6739248E-01 | 0.1912618E+00 | -0.2538924E+00 | -0.6263067E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | 0.517752 | 0.751794 | -0.708754 | 0.3824913E-01 | 0.1566074E+00 | 0.3388833E-01 | 0.1910601E+01 | -0.5288745E+01 | 0.3856850E-01 | -0.3798515E-01 | 0.5833560E-03 |
| 23 | -0.945163 | -0.136582 | -0.633557 | 0.3418604E-01 | 0.1285159E+00 | 0.1847203E-01 | 0.1930801E+01 | -0.2099642E+01 | 0.3175843E-01 | -0.3138788E-01 | 0.3705475E-03 |
| 28 | 0.214178 | -0.932455 | -0.635599 | 0.3417534E-01 | 0.1285910E+00 | 0.1849198E-01 | 0.1928667E+01 | -0.2099504E+01 | 0.3176555E-01 | -0.3138335E-01 | 0.3821995E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 24 | 1 | 3 | 1.890926 | 1.891209 | 23 |
| 2 | 33 | 1 | 4 | 2.061778 | 2.062253 | 25 |
| 3 | 39 | 2 | 3 | 1.961237 | 1.961815 | 23 |
| 4 | 36 | 2 | 6 | 1.960388 | 1.960964 | 23 |
| 5 | 26 | 3 | 10 | 1.765433 | 1.765457 | 21 |
| 6 | 25 | 3 | 11 | 1.747350 | 1.747398 | 21 |
| 7 | 22 | 3 | 13 | 2.229117 | 2.229887 | 25 |
| 8 | 19 | 4 | 5 | 2.062256 | 2.062731 | 25 |
| 9 | 37 | 4 | 7 | 1.790641 | 1.790710 | 22 |
| 10 | 38 | 4 | 12 | 1.806107 | 1.806116 | 22 |
| 11 | 34 | 4 | 13 | 2.275055 | 2.275826 | 27 |
| 12 | 18 | 5 | 6 | 1.890956 | 1.891239 | 23 |
| 13 | 32 | 6 | 8 | 1.765558 | 1.765560 | 21 |
| 14 | 31 | 6 | 9 | 1.747772 | 1.747820 | 21 |
| 15 | 20 | 6 | 13 | 2.229367 | 2.230148 | 25 |
| 16 | 29 | 13 | 14 | 1.817055 | 1.817059 | 23 |
| 17 | 27 | 14 | 15 | 1.532527 | 1.532622 | 19 |
| 18 | 35 | 14 | 16 | 1.532524 | 1.532617 | 19 |
| 19 | 30 | 14 | 17 | 1.531915 | 1.532017 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 2380.39 |
| System | 181.52 |
| Elapsed | 2666.31 |
Report data
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