GENERAL INFO
| Title: | /PW P01W02O11-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115488 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O11PW2 |
| 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 | 0.32 |
| System | 0.02 |
| Elapsed | 0.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.52 |
| System | 0.04 |
| Elapsed | 0.64 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.18 |
| System | 0.04 |
| Elapsed | 1.34 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.40 |
| System | 0.03 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -98.3284 | eV |
| Kinetic Energy | 112.4629 | eV |
| Coulomb (Steric+OrbInt) Energy | -5.6257 | eV |
| XC Energy | -123.3244 | eV |
| Solvation | -15.9692 | eV |
| Total Bonding Energy | -130.7847 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000016074 |
| Orthogonalized Fragments: | 0.00018076373219 |
| SCF: | 0.00013290937999 |
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 |
|---|---|---|---|
| 27.66273654 | 6.03218214 | 17.53481248 | 33.30291073 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -16.92162315 | -12.97394859 | -52.63683796 | 0.66681795 | 11.54717892 | 16.25480520 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.559270 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.942 | 34.094 | 61.588 | 140.624 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 45.135 | 46.912 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 52.138 | 58.099 | |
| G (kJ.mol-1 // kcal.mol-1) | -12595.5 // -3010.4 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.422118 | -2.298277 | 1.210238 |
| O | -3.778326 | 1.477614 | -1.490867 |
| O | -1.351108 | 1.017766 | -3.059578 |
| O | -0.258145 | 2.335823 | -0.012699 |
| O | -3.829653 | 0.003811 | -3.864802 |
| O | -0.676276 | 0.698734 | 1.940903 |
| O | -2.767338 | -1.579487 | -1.821717 |
| O | -1.987730 | -4.094751 | -0.879712 |
| O | 0.073231 | -2.272977 | -0.371487 |
| O | 0.956630 | 0.082621 | 0.020191 |
| O | -1.574644 | 0.048975 | -0.295392 |
| P | -0.418976 | 0.876858 | 0.315326 |
| W | -1.733064 | -2.405810 | -0.414655 |
| W | -2.836694 | 0.290504 | -2.418917 |
| H | -0.122477 | 1.353848 | 2.412275 |
| H | 0.678346 | -0.912515 | -0.133920 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 16 |
| 3,+1 | 2 |
| 3,-1 | 17 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.422118 | -2.298277 | 1.210238 | 0.3191951E+03 |
| 2 | -3.778326 | 1.477614 | -1.490867 | 0.3191631E+03 |
| 3 | -1.351108 | 1.017766 | -3.059578 | 0.3191795E+03 |
| 4 | -0.258145 | 2.335823 | -0.012699 | 0.3189300E+03 |
| 5 | -3.829653 | 0.003811 | -3.864802 | 0.3191512E+03 |
| 6 | -0.676276 | 0.698734 | 1.940903 | 0.3187162E+03 |
| 7 | -2.767338 | -1.579487 | -1.821717 | 0.3188403E+03 |
| 8 | -1.987730 | -4.094751 | -0.879712 | 0.3191784E+03 |
| 9 | 0.073231 | -2.272977 | -0.371487 | 0.3190506E+03 |
| 10 | 0.956630 | 0.082621 | 0.020191 | 0.3187058E+03 |
| 11 | -1.574644 | 0.048975 | -0.295392 | 0.3188122E+03 |
| 12 | -0.418976 | 0.876858 | 0.315326 | 0.2439682E+04 |
| 13 | -1.733064 | -2.405810 | -0.414655 | 0.4361417E+07 |
| 14 | -2.836694 | 0.290504 | -2.418917 | 0.4361417E+07 |
| 15 | -0.122477 | 1.353848 | 2.412275 | 0.4672915E+00 |
| 16 | 0.678346 | -0.912515 | -0.133920 | 0.4001759E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 17 | -0.391230 | -0.841408 | -0.210954 | 0.1476809E-01 | 0.6562963E-01 | 0.3588214E-02 | 0.9333696E+00 | -0.1498855E+01 | 0.1349063E-01 | -0.1057386E-01 | 0.2916773E-02 |
| 21 | -2.197875 | -0.536117 | -1.211351 | 0.2717756E-01 | 0.1113146E+00 | 0.1680311E-01 | 0.1520822E+01 | -0.4239828E+01 | 0.2560618E-01 | -0.2338370E-01 | 0.2222478E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 18 | 0.126786 | 0.545085 | 0.199594 | 0.1814869E+00 | 0.4820122E+00 | 0.1394604E+01 | 0.8316944E+01 | 0.8116023E-01 | 0.2473716E+00 | -0.3742401E+00 | -0.1268685E+00 |
| 19 | -3.372085 | 0.136295 | -3.198590 | 0.2193823E+00 | 0.8135387E+00 | 0.2578427E+01 | 0.6759340E+01 | 0.1716043E-01 | 0.3647141E+00 | -0.5260436E+00 | -0.1613294E+00 |
| 20 | -2.788757 | -0.694737 | -2.087501 | 0.1331017E+00 | 0.5360002E+00 | 0.9406500E+00 | 0.4460886E+01 | 0.4765547E-01 | 0.1889599E+00 | -0.2439197E+00 | -0.5495981E-01 |
| 22 | -3.344234 | 0.932206 | -1.917555 | 0.2204394E+00 | 0.8007460E+00 | 0.2566551E+01 | 0.6922566E+01 | 0.4741720E-02 | 0.3644250E+00 | -0.5286636E+00 | -0.1642385E+00 |
| 23 | -1.621061 | -1.137905 | -0.345635 | 0.3990494E-01 | 0.1535586E+00 | 0.5624093E-01 | 0.2091142E+01 | 0.3560180E-01 | 0.3897280E-01 | -0.3955595E-01 | -0.5831509E-03 |
| 24 | -0.506611 | 0.817581 | 0.969908 | 0.1662925E+00 | 0.3648959E+00 | 0.9785574E+00 | 0.9496541E+01 | 0.8011072E-01 | 0.2052014E+00 | -0.3191788E+00 | -0.1139774E+00 |
| 25 | -0.246175 | 1.206461 | 2.301430 | 0.3367310E+00 | -0.1731544E+01 | 0.6396865E+01 | -0.6486118E+01 | 0.1416195E-01 | 0.1793676E+00 | -0.7916212E+00 | -0.6122536E+00 |
| 26 | -0.352210 | 1.473054 | 0.182835 | 0.2264972E+00 | 0.1008374E+01 | 0.3466633E+01 | 0.5751257E+01 | 0.2104740E-01 | 0.4097048E+00 | -0.5673161E+00 | -0.1576113E+00 |
| 27 | 0.477564 | -1.324992 | -0.203360 | 0.7396923E-01 | 0.1341046E+00 | 0.2330591E+00 | 0.6697631E+01 | 0.9195215E-03 | 0.5977508E-01 | -0.8602401E-01 | -0.2624892E-01 |
| 28 | -2.166707 | 0.178577 | -1.328444 | 0.3710604E-01 | 0.1468025E+00 | 0.4967250E-01 | 0.1937704E+01 | 0.3615329E-01 | 0.3631958E-01 | -0.3593853E-01 | 0.3810509E-03 |
| 29 | -1.870550 | -3.316966 | -0.665230 | 0.2233825E+00 | 0.8309886E+00 | 0.2686837E+01 | 0.6819723E+01 | 0.1460438E-01 | 0.3746278E+00 | -0.5415084E+00 | -0.1668806E+00 |
| 30 | -2.034500 | 0.684468 | -2.764563 | 0.2220979E+00 | 0.8065286E+00 | 0.2606862E+01 | 0.6959329E+01 | 0.5593719E-02 | 0.3682922E+00 | -0.5349522E+00 | -0.1666600E+00 |
| 31 | -2.104893 | -2.347744 | 0.463892 | 0.2253706E+00 | 0.8152441E+00 | 0.2685036E+01 | 0.7054846E+01 | 0.2694758E-02 | 0.3755166E+00 | -0.5472222E+00 | -0.1717056E+00 |
| 32 | -0.884827 | 0.537460 | 0.066037 | 0.2064906E+00 | 0.7607704E+00 | 0.2453094E+01 | 0.6534213E+01 | 0.2955968E-01 | 0.3339216E+00 | -0.4776505E+00 | -0.1437290E+00 |
| 33 | 0.737032 | -0.688884 | -0.097844 | 0.2746040E+00 | -0.1227554E+01 | 0.4021844E+01 | -0.6512543E+01 | 0.1171836E-01 | 0.1285118E+00 | -0.5639122E+00 | -0.4354004E+00 |
| 34 | -2.275743 | -1.949748 | -1.156921 | 0.1452073E+00 | 0.5745254E+00 | 0.1122293E+01 | 0.4811547E+01 | 0.4425332E-01 | 0.2109357E+00 | -0.2782401E+00 | -0.6730437E-01 |
| 35 | -0.762188 | -2.326913 | -0.389531 | 0.2011492E+00 | 0.7415034E+00 | 0.2130896E+01 | 0.6417472E+01 | 0.2233759E-01 | 0.3218579E+00 | -0.4583400E+00 | -0.1364821E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 31 | 1 | 8 | 1.768229 | 1.768260 | 23 |
| 2 | 22 | 2 | 9 | 1.776845 | 1.776882 | 23 |
| 3 | 30 | 3 | 9 | 1.773788 | 1.773830 | 23 |
| 4 | 26 | 4 | 7 | 1.504010 | 1.504058 | 20 |
| 5 | 19 | 5 | 9 | 1.777286 | 1.777311 | 22 |
| 6 | 24 | 6 | 7 | 1.655425 | 1.656071 | 20 |
| 7 | 25 | 6 | 15 | 0.978805 | 0.979060 | 19 |
| 8 | 18 | 7 | 13 | 1.615614 | 1.615972 | 21 |
| 9 | 32 | 7 | 14 | 1.547234 | 1.547379 | 19 |
| 10 | 34 | 8 | 10 | 1.931931 | 1.932474 | 23 |
| 11 | 29 | 8 | 11 | 1.770213 | 1.770228 | 22 |
| 12 | 35 | 8 | 12 | 1.811687 | 1.811838 | 23 |
| 13 | 23 | 8 | 14 | 2.462781 | 2.464142 | 29 |
| 14 | 20 | 9 | 10 | 1.964262 | 1.964847 | 23 |
| 15 | 28 | 9 | 14 | 2.482029 | 2.482962 | 29 |
| 16 | 27 | 12 | 16 | 1.507800 | 1.509494 | 21 |
| 17 | 33 | 13 | 16 | 1.044743 | 1.044852 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 907.81 |
| System | 177.15 |
| Elapsed | 1146.41 |
Report data
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