GENERAL INFO
| Title: | /PTaW P00Ta01W02O09-2H-iso-4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/116070 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O9TaW2 |
| 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: | 1 |
| 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 | 0.50 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.34 |
| System | 0.02 |
| Elapsed | 1.48 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.04 |
| Elapsed | 1.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.45 |
| System | 0.03 |
| Elapsed | 0.61 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -90.5485 | eV |
| Kinetic Energy | 87.4669 | eV |
| Coulomb (Steric+OrbInt) Energy | -17.0013 | eV |
| XC Energy | -79.4792 | eV |
| Solvation | -4.4748 | eV |
| Total Bonding Energy | -104.0370 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000014679 |
| Orthogonalized Fragments: | 0.00012790128866 |
| SCF: | 0.00013022451134 |
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 |
|---|---|---|---|
| -10.19373645 | -6.35509804 | 2.41709120 | 12.25323891 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 14.46951548 | -4.59031415 | -11.93752285 | 4.23131225 | 3.91195192 | -18.70082772 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.266388 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.496 | 34.656 | 48.698 | 128.850 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 37.581 | 39.358 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 44.416 | 50.378 | |
| G (kJ.mol-1 // kcal.mol-1) | -10031.6 // -2397.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.407913 | -0.726845 | -1.039886 |
| O | -0.873018 | 1.800849 | -0.244083 |
| O | 0.535583 | -0.805253 | -1.054042 |
| O | -1.042447 | -3.393855 | -0.335533 |
| O | 1.664338 | 1.920659 | -1.737923 |
| O | 1.771401 | 1.164514 | 0.921960 |
| O | -3.445526 | 2.048308 | -1.710895 |
| O | -3.708301 | 1.383793 | 1.145960 |
| O | -1.008208 | -2.366521 | -2.945561 |
| Ta | -2.699604 | 1.157212 | -0.426879 |
| W | -0.981563 | -1.834517 | -1.327104 |
| W | 0.824498 | 1.045911 | -0.512925 |
| H | -1.066568 | -3.343231 | 0.648808 |
| H | -4.531171 | 1.912975 | 1.197302 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 14 |
| 3,-1 | 14 |
| 3,+1 | 1 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.407913 | -0.726845 | -1.039886 | 0.3188954E+03 |
| 2 | -0.873018 | 1.800849 | -0.244083 | 0.3188435E+03 |
| 3 | 0.535583 | -0.805253 | -1.054042 | 0.3188766E+03 |
| 4 | -1.042447 | -3.393855 | -0.335533 | 0.3187729E+03 |
| 5 | 1.664338 | 1.920659 | -1.737923 | 0.3194264E+03 |
| 6 | 1.771401 | 1.164514 | 0.921960 | 0.3194297E+03 |
| 7 | -3.445526 | 2.048308 | -1.710895 | 0.3193639E+03 |
| 8 | -3.708301 | 1.383793 | 1.145960 | 0.3186796E+03 |
| 9 | -1.008208 | -2.366521 | -2.945561 | 0.3195367E+03 |
| 10 | -2.699604 | 1.157212 | -0.426879 | 0.3882646E+07 |
| 11 | -0.981563 | -1.834517 | -1.327104 | 0.4361416E+07 |
| 12 | 0.824498 | 1.045911 | -0.512925 | 0.4361414E+07 |
| 13 | -1.066568 | -3.343231 | 0.648808 | 0.4380568E+00 |
| 14 | -4.531171 | 1.912975 | 1.197302 | 0.4522644E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15 | -4.348769 | 1.796263 | 1.183647 | 0.3306063E+00 | -0.1793538E+01 | 0.6472018E+01 | -0.6073249E+01 | 0.3635567E-02 | 0.1549354E+00 | -0.7582555E+00 | -0.6033200E+00 |
| 17 | -1.723445 | 1.487916 | -0.333510 | 0.1339255E+00 | 0.5841070E+00 | 0.1052624E+01 | 0.4135802E+01 | 0.2331330E-01 | 0.1980074E+00 | -0.2499881E+00 | -0.5198070E-01 |
| 18 | -3.258560 | 1.296998 | 0.394991 | 0.1641434E+00 | 0.6522862E+00 | 0.1512224E+01 | 0.5198533E+01 | 0.1050836E+00 | 0.2500032E+00 | -0.3369348E+00 | -0.8693162E-01 |
| 19 | -3.103602 | 1.640255 | -1.122190 | 0.2493570E+00 | 0.8747983E+00 | 0.3268676E+01 | 0.7781703E+01 | 0.8016634E-02 | 0.4294422E+00 | -0.6401849E+00 | -0.2107427E+00 |
| 20 | -0.177160 | -1.272632 | -1.178145 | 0.1733513E+00 | 0.7134010E+00 | 0.1721577E+01 | 0.5205847E+01 | 0.2845598E-01 | 0.2736442E+00 | -0.3689381E+00 | -0.9529394E-01 |
| 21 | 1.340722 | 1.112208 | 0.265380 | 0.2539232E+00 | 0.8926387E+00 | 0.3400842E+01 | 0.7860339E+01 | 0.1273846E-01 | 0.4411249E+00 | -0.6590901E+00 | -0.2179652E+00 |
| 22 | 1.282633 | 1.522109 | -1.176488 | 0.2536315E+00 | 0.8932607E+00 | 0.3393661E+01 | 0.7839835E+01 | 0.1416467E-01 | 0.4406691E+00 | -0.6580231E+00 | -0.2173540E+00 |
| 23 | -0.086062 | 1.441371 | -0.371266 | 0.1627566E+00 | 0.6774753E+00 | 0.1506068E+01 | 0.4934963E+01 | 0.1469165E-01 | 0.2522174E+00 | -0.3350659E+00 | -0.8284854E-01 |
| 24 | -2.532423 | 0.159989 | -0.747492 | 0.1144849E+00 | 0.5123899E+00 | 0.7777976E+00 | 0.3630164E+01 | 0.3121095E-01 | 0.1629008E+00 | -0.1977041E+00 | -0.3480331E-01 |
| 25 | -1.014505 | -2.650090 | -0.770901 | 0.1810691E+00 | 0.6862529E+00 | 0.1771971E+01 | 0.5819283E+01 | 0.1253580E+00 | 0.2807713E+00 | -0.3899794E+00 | -0.1092081E+00 |
| 26 | -0.996232 | -2.123496 | -2.207947 | 0.2672385E+00 | 0.9280860E+00 | 0.3751682E+01 | 0.8232340E+01 | 0.5872985E-02 | 0.4730276E+00 | -0.7140338E+00 | -0.2410061E+00 |
| 27 | -1.740573 | -1.232728 | -1.170225 | 0.1857804E+00 | 0.7537999E+00 | 0.1973650E+01 | 0.5529555E+01 | 0.2009851E-01 | 0.2993074E+00 | -0.4101648E+00 | -0.1108574E+00 |
| 28 | 0.657801 | 0.064846 | -0.797627 | 0.1331973E+00 | 0.5741163E+00 | 0.1015431E+01 | 0.4169707E+01 | 0.2469149E-01 | 0.1954317E+00 | -0.2473344E+00 | -0.5190266E-01 |
| 29 | -1.061203 | -3.349609 | 0.433974 | 0.3223508E+00 | -0.1783364E+01 | 0.6231984E+01 | -0.5855822E+01 | 0.4288249E-02 | 0.1379002E+00 | -0.7216414E+00 | -0.5837412E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | -0.940828 | 0.137653 | -0.760357 | 0.9081552E-02 | 0.3009139E-01 | 0.7032097E-03 | 0.9052552E+00 | -0.1395108E+01 | 0.6150247E-02 | -0.4777648E-02 | 0.1372600E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 24 | 1 | 3 | 2.002632 | 2.002939 | 25 |
| 2 | 27 | 1 | 4 | 1.828635 | 1.828790 | 22 |
| 3 | 17 | 2 | 3 | 1.945277 | 1.945520 | 23 |
| 4 | 23 | 2 | 6 | 1.877170 | 1.877278 | 23 |
| 5 | 19 | 3 | 10 | 1.731804 | 1.731808 | 20 |
| 6 | 18 | 3 | 11 | 1.882188 | 1.883822 | 23 |
| 7 | 20 | 4 | 5 | 1.853559 | 1.853815 | 22 |
| 8 | 25 | 4 | 7 | 1.848907 | 1.850345 | 23 |
| 9 | 26 | 4 | 12 | 1.703860 | 1.703881 | 20 |
| 10 | 28 | 5 | 6 | 1.950151 | 1.950426 | 23 |
| 11 | 22 | 6 | 8 | 1.723699 | 1.723775 | 21 |
| 12 | 21 | 6 | 9 | 1.723249 | 1.723337 | 21 |
| 13 | 29 | 7 | 13 | 0.985937 | 0.986284 | 16 |
| 14 | 15 | 11 | 14 | 0.979686 | 0.979856 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 1337.94 |
| System | 138.96 |
| Elapsed | 1546.37 |
Report data
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