GENERAL INFO
| Title: | /PTaW P01Ta02W01O13-1H-iso-2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116089 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HO13PTa2W |
| 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 | 0.35 |
| System | 0.02 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.58 |
| System | 0.03 |
| Elapsed | 0.65 |
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 | 1.33 |
| System | 0.04 |
| Elapsed | 1.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.02 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -116.5236 | eV |
| Kinetic Energy | 132.8055 | eV |
| Coulomb (Steric+OrbInt) Energy | 1.8288 | eV |
| XC Energy | -149.9467 | eV |
| Solvation | -26.1357 | eV |
| Total Bonding Energy | -157.9717 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000018841 |
| Orthogonalized Fragments: | 0.00019601887409 |
| SCF: | 0.00014295970703 |
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 |
|---|---|---|---|
| -3.97130723 | -1.53493945 | 2.44813235 | 4.91128010 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.47248176 | 7.54375472 | 8.39518336 | 15.10194890 | 8.30965806 | -15.57443066 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.462345 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.863 | 35.286 | 73.103 | 154.252 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 44.892 | 46.669 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 63.974 | 69.936 | |
| G (kJ.mol-1 // kcal.mol-1) | -15236.6 // -3641.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.875941 | 0.136782 | -1.386144 |
| O | 1.149198 | 1.560622 | -1.511869 |
| O | 0.765653 | -1.826630 | -1.449572 |
| O | -1.677938 | -2.501074 | 0.232955 |
| O | 2.965893 | -0.396393 | -2.682678 |
| O | 3.184491 | -0.242200 | 0.156830 |
| O | -1.350369 | 2.844438 | -2.364148 |
| O | -0.940760 | 2.764635 | 0.481187 |
| O | -1.748244 | -2.408612 | -2.530905 |
| O | 0.056906 | -0.082810 | 0.298074 |
| O | 0.842411 | -1.027513 | 2.604267 |
| O | -1.574422 | -0.096519 | 2.302447 |
| O | 0.471944 | 1.474797 | 2.267268 |
| Ta | -0.731795 | 1.781285 | -1.045581 |
| Ta | 1.980783 | -0.208225 | -1.177661 |
| W | -1.080235 | -1.573367 | -1.128551 |
| P | -0.096808 | -0.036575 | 1.939248 |
| H | -0.074367 | 2.085559 | 1.649533 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 18 |
| 3,-1 | 21 |
| 3,+1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.875941 | 0.136782 | -1.386144 | 0.3188987E+03 |
| 2 | 1.149198 | 1.560622 | -1.511869 | 0.3188455E+03 |
| 3 | 0.765653 | -1.826630 | -1.449572 | 0.3189022E+03 |
| 4 | -1.677938 | -2.501074 | 0.232955 | 0.3192668E+03 |
| 5 | 2.965893 | -0.396393 | -2.682678 | 0.3190771E+03 |
| 6 | 3.184491 | -0.242200 | 0.156830 | 0.3191079E+03 |
| 7 | -1.350369 | 2.844438 | -2.364148 | 0.3190928E+03 |
| 8 | -0.940760 | 2.764635 | 0.481187 | 0.3190401E+03 |
| 9 | -1.748244 | -2.408612 | -2.530905 | 0.3192175E+03 |
| 10 | 0.056906 | -0.082810 | 0.298074 | 0.3187262E+03 |
| 11 | 0.842411 | -1.027513 | 2.604267 | 0.3188752E+03 |
| 12 | -1.574422 | -0.096519 | 2.302447 | 0.3188829E+03 |
| 13 | 0.471944 | 1.474797 | 2.267268 | 0.3186986E+03 |
| 14 | -0.731795 | 1.781285 | -1.045581 | 0.3882648E+07 |
| 15 | 1.980783 | -0.208225 | -1.177661 | 0.3882647E+07 |
| 16 | -1.080235 | -1.573367 | -1.128551 | 0.4361416E+07 |
| 17 | -0.096808 | -0.036575 | 1.939248 | 0.2439678E+04 |
| 18 | -0.074367 | 2.085559 | 1.649533 | 0.4165791E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 19 | -1.494450 | -0.656291 | -1.255755 | 0.1581651E+00 | 0.5989953E+00 | 0.1291443E+01 | 0.5321582E+01 | 0.4488899E-01 | 0.2326493E+00 | -0.3155498E+00 | -0.8290049E-01 |
| 21 | -0.699423 | -0.058219 | 2.083675 | 0.2179483E+00 | 0.9028027E+00 | 0.2977504E+01 | 0.6024800E+01 | 0.1570428E-01 | 0.3771007E+00 | -0.5285007E+00 | -0.1514000E+00 |
| 22 | -1.323236 | 0.904132 | -1.217138 | 0.1111415E+00 | 0.4624447E+00 | 0.6636673E+00 | 0.3828368E+01 | 0.5362391E-01 | 0.1508411E+00 | -0.1860711E+00 | -0.3522996E-01 |
| 23 | -0.092470 | -1.697091 | -1.290829 | 0.1633900E+00 | 0.6171151E+00 | 0.1384195E+01 | 0.5452840E+01 | 0.4317621E-01 | 0.2430621E+00 | -0.3318454E+00 | -0.8878333E-01 |
| 25 | -1.404407 | -2.075935 | -0.391751 | 0.2347883E+00 | 0.8435378E+00 | 0.2918492E+01 | 0.7299659E+01 | 0.4049936E-02 | 0.3971537E+00 | -0.5834230E+00 | -0.1862693E+00 |
| 26 | -1.440465 | -2.023675 | -1.885522 | 0.2271882E+00 | 0.8590485E+00 | 0.2817136E+01 | 0.6785342E+01 | 0.1984369E-01 | 0.3860471E+00 | -0.5573322E+00 | -0.1712850E+00 |
| 27 | -0.331216 | 0.826903 | -0.332932 | 0.4460590E-01 | 0.1784477E+00 | 0.7966050E-01 | 0.2166487E+01 | 0.2397894E-01 | 0.4584981E-01 | -0.4708769E-01 | -0.1237884E-02 |
| 28 | 0.267461 | 1.653185 | -1.285061 | 0.1377581E+00 | 0.5547205E+00 | 0.1026077E+01 | 0.4564579E+01 | 0.3970519E-01 | 0.1979562E+00 | -0.2572322E+00 | -0.5927602E-01 |
| 29 | -0.348281 | 2.282447 | 1.262719 | 0.5942828E-01 | 0.1348361E+00 | 0.1423255E+00 | 0.4625182E+01 | 0.2401936E-01 | 0.4845775E-01 | -0.6320648E-01 | -0.1474872E-01 |
| 31 | 2.509840 | -0.309516 | -1.985890 | 0.2024510E+00 | 0.7711302E+00 | 0.2215115E+01 | 0.6237616E+01 | 0.2421102E-01 | 0.3289390E+00 | -0.4650954E+00 | -0.1361564E+00 |
| 32 | 2.630184 | -0.226647 | -0.460455 | 0.2093211E+00 | 0.7643579E+00 | 0.2302815E+01 | 0.6652803E+01 | 0.5958361E-02 | 0.3392731E+00 | -0.4874567E+00 | -0.1481836E+00 |
| 33 | 0.289317 | -0.438975 | 2.207573 | 0.2196425E+00 | 0.9205454E+00 | 0.3084171E+01 | 0.5985429E+01 | 0.1984465E-01 | 0.3830017E+00 | -0.5358670E+00 | -0.1528653E+00 |
| 34 | 0.998579 | -0.141131 | -0.395329 | 0.4337986E-01 | 0.1783641E+00 | 0.7769238E-01 | 0.2069122E+01 | 0.1642946E-01 | 0.4510472E-01 | -0.4561842E-01 | -0.5136998E-03 |
| 36 | 0.123447 | 0.574291 | 2.058901 | 0.1695496E+00 | 0.3826315E+00 | 0.1042582E+01 | 0.9353920E+01 | 0.6274518E-01 | 0.2129013E+00 | -0.3301447E+00 | -0.1172434E+00 |
| 37 | -0.841803 | 2.306796 | -0.224684 | 0.1933479E+00 | 0.7168450E+00 | 0.1966147E+01 | 0.6214701E+01 | 0.2784341E-01 | 0.3050982E+00 | -0.4309852E+00 | -0.1258870E+00 |
| 38 | -1.064217 | 2.352415 | -1.753675 | 0.2052561E+00 | 0.7835463E+00 | 0.2282921E+01 | 0.6281192E+01 | 0.1763212E-01 | 0.3356579E+00 | -0.4754292E+00 | -0.1397713E+00 |
| 39 | -0.499818 | -0.806951 | -0.377835 | 0.5365541E-01 | 0.2034431E+00 | 0.1090086E+00 | 0.2585390E+01 | 0.3159305E-01 | 0.5582301E-01 | -0.6078524E-01 | -0.4962228E-02 |
| 40 | 1.326844 | -1.052263 | -1.312639 | 0.1079595E+00 | 0.4534245E+00 | 0.6287266E+00 | 0.3719999E+01 | 0.5576139E-01 | 0.1458515E+00 | -0.1783469E+00 | -0.3249540E-01 |
| 41 | -0.035275 | -0.054309 | 1.279664 | 0.1641630E+00 | 0.3993818E+00 | 0.9920418E+00 | 0.8492139E+01 | 0.1362165E-01 | 0.2078806E+00 | -0.3159157E+00 | -0.1080351E+00 |
| 42 | 1.529751 | 0.725129 | -1.345144 | 0.1263369E+00 | 0.5172336E+00 | 0.8609341E+00 | 0.4237830E+01 | 0.4242699E-01 | 0.1775368E+00 | -0.2257651E+00 | -0.4822837E-01 |
| 43 | 0.045886 | 1.946901 | 1.787123 | 0.2924981E+00 | -0.1381359E+01 | 0.4612325E+01 | -0.6429519E+01 | 0.1196935E-01 | 0.1398349E+00 | -0.6250094E+00 | -0.4851746E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | -0.794110 | 0.335768 | -0.596876 | 0.2865200E-01 | 0.1065030E+00 | 0.1310223E-01 | 0.1735840E+01 | -0.2225940E+01 | 0.2545350E-01 | -0.2428126E-01 | 0.1172242E-02 |
| 24 | -0.268706 | 1.348444 | 0.786768 | 0.1303275E-01 | 0.5259697E-01 | 0.2075243E-02 | 0.9456116E+00 | -0.1382125E+01 | 0.1083851E-01 | -0.8527773E-02 | 0.2310735E-02 |
| 30 | 0.646887 | 0.619244 | -0.643557 | 0.2594329E-01 | 0.9112651E-01 | 0.1186874E-01 | 0.1719268E+01 | -0.6232766E+01 | 0.2171571E-01 | -0.2064978E-01 | 0.1065921E-02 |
| 35 | 0.672209 | -0.727298 | -0.647422 | 0.2798526E-01 | 0.1059998E+00 | 0.1237890E-01 | 0.1676964E+01 | -0.2059456E+01 | 0.2507321E-01 | -0.2364647E-01 | 0.1426741E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 22 | 1 | 3 | 2.032102 | 2.032596 | 24 |
| 2 | 19 | 1 | 4 | 1.903710 | 1.904055 | 23 |
| 3 | 28 | 2 | 3 | 1.950449 | 1.950764 | 23 |
| 4 | 42 | 2 | 6 | 1.982940 | 1.983309 | 23 |
| 5 | 38 | 3 | 10 | 1.803204 | 1.803215 | 22 |
| 6 | 37 | 3 | 11 | 1.828022 | 1.828068 | 22 |
| 7 | 27 | 3 | 13 | 2.429467 | 2.430431 | 27 |
| 8 | 23 | 4 | 5 | 1.890635 | 1.890962 | 23 |
| 9 | 25 | 4 | 7 | 1.752594 | 1.752623 | 21 |
| 10 | 26 | 4 | 12 | 1.763651 | 1.763660 | 21 |
| 11 | 39 | 4 | 13 | 2.355867 | 2.356708 | 27 |
| 12 | 40 | 5 | 6 | 2.041987 | 2.042483 | 24 |
| 13 | 31 | 6 | 8 | 1.808570 | 1.808589 | 22 |
| 14 | 32 | 6 | 9 | 1.797480 | 1.797525 | 23 |
| 15 | 34 | 6 | 13 | 2.427926 | 2.429308 | 27 |
| 16 | 29 | 11 | 18 | 1.605245 | 1.609263 | 21 |
| 17 | 41 | 13 | 14 | 1.649006 | 1.649008 | 20 |
| 18 | 33 | 14 | 15 | 1.518664 | 1.518749 | 21 |
| 19 | 21 | 14 | 16 | 1.522777 | 1.522872 | 19 |
| 20 | 36 | 14 | 17 | 1.647824 | 1.648172 | 20 |
| 21 | 43 | 17 | 18 | 1.026199 | 1.026290 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 2318.42 |
| System | 166.80 |
| Elapsed | 2576.66 |
Report data
This HTML file
