GENERAL INFO
| Title: | /AsW As00W03O10-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115357 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2O10W3 |
| 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 | 0.33 |
| System | 0.02 |
| Elapsed | 0.38 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.40 |
| System | 0.03 |
| Elapsed | 0.47 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.19 |
| System | 0.03 |
| Elapsed | 1.27 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -94.8263 | eV |
| Kinetic Energy | 102.4741 | eV |
| Coulomb (Steric+OrbInt) Energy | -30.8887 | eV |
| XC Energy | -91.4966 | eV |
| Solvation | -1.7730 | eV |
| Total Bonding Energy | -116.5104 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000016361 |
| Orthogonalized Fragments: | 0.00012434020725 |
| SCF: | 0.00014072963779 |
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 |
|---|---|---|---|
| -0.84127074 | 0.30422577 | 1.83338020 | 2.03999331 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.86375045 | 31.37211221 | 13.59005913 | -24.43396279 | 30.62397768 | 23.57021233 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.342610 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.577 | 35.571 | 71.467 | 152.614 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 41.430 | 43.207 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 52.987 | 58.949 | |
| G (kJ.mol-1 // kcal.mol-1) | -11248.7 // -2688.5 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 2.561384 | 1.952378 | 12.312592 |
| W | 4.200389 | 5.035144 | 11.135125 |
| W | 4.401899 | 8.285760 | 12.840478 |
| O | 3.577487 | 5.672597 | 9.653991 |
| O | 5.714817 | 4.294004 | 10.753228 |
| O | 3.996311 | 0.986888 | 12.378234 |
| O | 1.892415 | 2.013698 | 13.905889 |
| O | 4.527391 | 6.445703 | 12.353342 |
| O | 3.426073 | 9.137341 | 11.692255 |
| O | 6.071496 | 9.159642 | 12.880137 |
| O | 3.620745 | 8.393796 | 14.379107 |
| O | 2.987386 | 3.730082 | 11.770331 |
| O | 1.380303 | 1.076499 | 11.132852 |
| H | 0.421193 | 1.121440 | 11.336959 |
| H | 6.533502 | 9.219459 | 13.744028 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 15 |
| 3,-1 | 14 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 2.561384 | 1.952378 | 12.312592 | 0.4361416E+07 |
| 2 | 4.200389 | 5.035144 | 11.135125 | 0.4361415E+07 |
| 3 | 4.401899 | 8.285760 | 12.840478 | 0.4361416E+07 |
| 4 | 3.577487 | 5.672597 | 9.653991 | 0.3193913E+03 |
| 5 | 5.714817 | 4.294004 | 10.753228 | 0.3193910E+03 |
| 6 | 3.996311 | 0.986888 | 12.378234 | 0.3193768E+03 |
| 7 | 1.892415 | 2.013698 | 13.905889 | 0.3193844E+03 |
| 8 | 4.527391 | 6.445703 | 12.353342 | 0.3187703E+03 |
| 9 | 3.426073 | 9.137341 | 11.692255 | 0.3193770E+03 |
| 10 | 6.071496 | 9.159642 | 12.880137 | 0.3187177E+03 |
| 11 | 3.620745 | 8.393796 | 14.379107 | 0.3193849E+03 |
| 12 | 2.987386 | 3.730082 | 11.770331 | 0.3187660E+03 |
| 13 | 1.380303 | 1.076499 | 11.132852 | 0.3187193E+03 |
| 14 | 0.421193 | 1.121440 | 11.336959 | 0.4518922E+00 |
| 15 | 6.533502 | 9.219459 | 13.744028 | 0.4519421E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 16 | 2.799243 | 2.895656 | 12.021643 | 0.1488672E+00 | 0.6411278E+00 | 0.1298888E+01 | 0.4494352E+01 | 0.1495848E-01 | 0.2269152E+00 | -0.2935485E+00 | -0.6663327E-01 |
| 17 | 5.022229 | 4.633612 | 10.925292 | 0.2498305E+00 | 0.8894319E+00 | 0.3319860E+01 | 0.7677907E+01 | 0.1237444E-01 | 0.4327793E+00 | -0.6432006E+00 | -0.2104213E+00 |
| 18 | 2.200408 | 1.984339 | 13.178156 | 0.2493332E+00 | 0.8930684E+00 | 0.3328782E+01 | 0.7621290E+01 | 0.1405584E-01 | 0.4324420E+00 | -0.6416168E+00 | -0.2091749E+00 |
| 19 | 3.562366 | 4.330485 | 11.472729 | 0.1552460E+00 | 0.6623872E+00 | 0.1407946E+01 | 0.4665184E+01 | 0.1221897E-01 | 0.2391544E+00 | -0.3127121E+00 | -0.7355765E-01 |
| 20 | 5.291670 | 8.747456 | 12.891035 | 0.1650725E+00 | 0.6370026E+00 | 0.1474877E+01 | 0.5373574E+01 | 0.1056397E+00 | 0.2487913E+00 | -0.3383319E+00 | -0.8954063E-01 |
| 21 | 4.463108 | 7.308437 | 12.570695 | 0.1487062E+00 | 0.6389164E+00 | 0.1292219E+01 | 0.4501778E+01 | 0.1446689E-01 | 0.2263302E+00 | -0.2929313E+00 | -0.6660112E-01 |
| 22 | 3.975948 | 8.345597 | 13.674357 | 0.2494431E+00 | 0.8933588E+00 | 0.3332067E+01 | 0.7624413E+01 | 0.1393870E-01 | 0.4326988E+00 | -0.6420579E+00 | -0.2093591E+00 |
| 23 | 6.428047 | 9.204161 | 13.553825 | 0.3293114E+00 | -0.1763030E+01 | 0.6342531E+01 | -0.6138065E+01 | 0.2689962E-02 | 0.1570613E+00 | -0.7548801E+00 | -0.5978188E+00 |
| 24 | 1.910064 | 1.493201 | 11.702197 | 0.1650159E+00 | 0.6361393E+00 | 0.1472535E+01 | 0.5377792E+01 | 0.1059146E+00 | 0.2485659E+00 | -0.3380970E+00 | -0.8953109E-01 |
| 25 | 3.870791 | 8.748551 | 12.219388 | 0.2483270E+00 | 0.8858570E+00 | 0.3276694E+01 | 0.7631725E+01 | 0.1524762E-01 | 0.4293352E+00 | -0.6372062E+00 | -0.2078710E+00 |
| 26 | 0.635008 | 1.113678 | 11.294726 | 0.3292365E+00 | -0.1761529E+01 | 0.6334626E+01 | -0.6140964E+01 | 0.2657465E-02 | 0.1571404E+00 | -0.7546632E+00 | -0.5975228E+00 |
| 27 | 3.339528 | 1.428035 | 12.350770 | 0.2483907E+00 | 0.8860713E+00 | 0.3278611E+01 | 0.7633144E+01 | 0.1514917E-01 | 0.4294914E+00 | -0.6374650E+00 | -0.2079736E+00 |
| 28 | 4.369905 | 5.795620 | 11.776320 | 0.1551131E+00 | 0.6604784E+00 | 0.1402113E+01 | 0.4671990E+01 | 0.1209624E-01 | 0.2386526E+00 | -0.3121856E+00 | -0.7353300E-01 |
| 29 | 3.864331 | 5.380167 | 10.329792 | 0.2499231E+00 | 0.8898640E+00 | 0.3323410E+01 | 0.7678920E+01 | 0.1233838E-01 | 0.4330271E+00 | -0.6435882E+00 | -0.2105611E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 27 | 1 | 6 | 1.730750 | 1.730822 | 21 |
| 2 | 18 | 1 | 7 | 1.729125 | 1.729195 | 21 |
| 3 | 16 | 1 | 12 | 1.906765 | 1.906957 | 23 |
| 4 | 24 | 1 | 13 | 1.885180 | 1.886413 | 23 |
| 5 | 29 | 2 | 4 | 1.728615 | 1.728683 | 21 |
| 6 | 17 | 2 | 5 | 1.728764 | 1.728834 | 21 |
| 7 | 28 | 2 | 8 | 1.892263 | 1.892489 | 23 |
| 8 | 19 | 2 | 12 | 1.891574 | 1.891790 | 23 |
| 9 | 21 | 3 | 8 | 1.907580 | 1.907782 | 23 |
| 10 | 25 | 3 | 9 | 1.730850 | 1.730921 | 21 |
| 11 | 20 | 3 | 10 | 1.884887 | 1.886136 | 23 |
| 12 | 22 | 3 | 11 | 1.728945 | 1.729016 | 21 |
| 13 | 23 | 10 | 15 | 0.981496 | 0.981729 | 17 |
| 14 | 26 | 13 | 14 | 0.981617 | 0.981848 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 1236.83 |
| System | 295.83 |
| Elapsed | 1613.20 |
Report data
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