GENERAL INFO
| Title: | /AsW As01W03O13-2H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115350 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2AsO13W3 |
| 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 | 0.32 |
| System | 0.02 |
| Elapsed | 0.37 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.62 |
| System | 0.04 |
| Elapsed | 0.69 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.18 |
| System | 0.03 |
| Elapsed | 1.26 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.42 |
| System | 0.02 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -123.8973 | eV |
| Kinetic Energy | 134.7145 | eV |
| Coulomb (Steric+OrbInt) Energy | -27.0402 | eV |
| XC Energy | -126.4592 | eV |
| Solvation | -2.4056 | eV |
| Total Bonding Energy | -145.0878 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000020573 |
| Orthogonalized Fragments: | 0.00017915390605 |
| SCF: | 0.00014770915407 |
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 |
|---|---|---|---|
| 1.32125405 | 0.14716486 | 2.45765848 | 2.79418234 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -9.22360620 | -1.95685474 | 6.33972030 | 7.28342368 | -6.42529623 | 1.94018252 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.705422 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.050 | 35.543 | 83.590 | 165.184 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 51.722 | 53.499 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 68.659 | 74.621 | |
| G (kJ.mol-1 // kcal.mol-1) | -13978.6 // -3341 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.859706 | 0.141528 | -1.426995 |
| O | 1.065556 | 1.520376 | -1.605585 |
| O | 0.848298 | -1.723937 | -1.503009 |
| O | -1.532655 | -2.414766 | 0.332637 |
| O | 3.024926 | -0.278687 | -2.630707 |
| O | 2.999792 | -0.188346 | 0.115227 |
| O | -1.369425 | 2.768482 | -2.417394 |
| O | -1.067054 | 2.591323 | 0.324284 |
| O | -1.721765 | -2.518819 | -2.408223 |
| O | 0.083850 | -0.011723 | 0.232377 |
| O | 1.152207 | -0.980509 | 2.607255 |
| O | -1.573942 | -0.027871 | 2.611249 |
| O | 0.758922 | 1.685612 | 2.312261 |
| W | -0.790976 | 1.718665 | -1.165455 |
| W | -1.038768 | -1.590792 | -1.109589 |
| W | 1.957895 | -0.165165 | -1.268234 |
| As | -0.062287 | 0.148469 | 1.991664 |
| H | 0.234972 | 2.349863 | 1.793191 |
| H | 0.701931 | -1.516411 | 3.297789 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 19 |
| 3,-1 | 22 |
| 3,+1 | 4 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -1.859706 | 0.141528 | -1.426995 | 0.3189487E+03 |
| 2 | 1.065556 | 1.520376 | -1.605585 | 0.3189391E+03 |
| 3 | 0.848298 | -1.723937 | -1.503009 | 0.3189379E+03 |
| 4 | -1.532655 | -2.414766 | 0.332637 | 0.3193781E+03 |
| 5 | 3.024926 | -0.278687 | -2.630707 | 0.3193622E+03 |
| 6 | 2.999792 | -0.188346 | 0.115227 | 0.3193760E+03 |
| 7 | -1.369425 | 2.768482 | -2.417394 | 0.3193688E+03 |
| 8 | -1.067054 | 2.591323 | 0.324284 | 0.3193117E+03 |
| 9 | -1.721765 | -2.518819 | -2.408223 | 0.3193566E+03 |
| 10 | 0.083850 | -0.011723 | 0.232377 | 0.3189366E+03 |
| 11 | 1.152207 | -0.980509 | 2.607255 | 0.3189352E+03 |
| 12 | -1.573942 | -0.027871 | 2.611249 | 0.3193628E+03 |
| 13 | 0.758922 | 1.685612 | 2.312261 | 0.3189516E+03 |
| 14 | -0.790976 | 1.718665 | -1.165455 | 0.4361415E+07 |
| 15 | -1.038768 | -1.590792 | -1.109589 | 0.4361415E+07 |
| 16 | 1.957895 | -0.165165 | -1.268234 | 0.4361415E+07 |
| 17 | -0.062287 | 0.148469 | 1.991664 | 0.4276111E+05 |
| 18 | 0.234972 | 2.349863 | 1.793191 | 0.4482189E+00 |
| 19 | 0.701931 | -1.516411 | 3.297789 | 0.4575348E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20 | -1.307445 | -2.038849 | -0.327534 | 0.2478577E+00 | 0.8749664E+00 | 0.3241821E+01 | 0.7702397E+01 | 0.3178065E-02 | 0.4266335E+00 | -0.6345254E+00 | -0.2078919E+00 |
| 21 | -0.463750 | -0.774139 | -0.402048 | 0.5304688E-01 | 0.2073775E+00 | 0.1103426E+00 | 0.2488579E+01 | 0.1905705E-01 | 0.5606604E-01 | -0.6028771E-01 | -0.4221674E-02 |
| 22 | -0.032905 | -1.646588 | -1.307928 | 0.1450961E+00 | 0.5673344E+00 | 0.1105342E+01 | 0.4866313E+01 | 0.4298849E-01 | 0.2095902E+00 | -0.2773468E+00 | -0.6775659E-01 |
| 23 | 1.355570 | -0.986471 | -1.381316 | 0.1468042E+00 | 0.5751614E+00 | 0.1135205E+01 | 0.4894641E+01 | 0.4358342E-01 | 0.2131606E+00 | -0.2825308E+00 | -0.6937023E-01 |
| 25 | -1.408659 | -2.093329 | -1.811676 | 0.2444413E+00 | 0.9130810E+00 | 0.3262424E+01 | 0.7212097E+01 | 0.2565766E-01 | 0.4265647E+00 | -0.6248592E+00 | -0.1982945E+00 |
| 26 | -0.231992 | 2.347029 | 1.241871 | 0.2367312E-01 | 0.8252570E-01 | 0.2129166E-01 | 0.1629733E+01 | 0.8658836E-01 | 0.1935824E-01 | -0.1808505E-01 | 0.1273188E-02 |
| 28 | -1.461469 | -0.663208 | -1.266843 | 0.1414688E+00 | 0.5520138E+00 | 0.1042955E+01 | 0.4794732E+01 | 0.4467169E-01 | 0.2022839E+00 | -0.2665644E+00 | -0.6428045E-01 |
| 29 | 0.992202 | -0.082077 | -0.479494 | 0.4662744E-01 | 0.1820902E+00 | 0.8099330E-01 | 0.2285928E+01 | 0.2902691E-01 | 0.4769191E-01 | -0.4986127E-01 | -0.2169363E-02 |
| 30 | 1.470609 | 0.725174 | -1.434947 | 0.1431872E+00 | 0.5640311E+00 | 0.1082008E+01 | 0.4787957E+01 | 0.3942919E-01 | 0.2065284E+00 | -0.2720490E+00 | -0.6552061E-01 |
| 32 | -0.800586 | 0.062224 | 2.293812 | 0.2093976E+00 | 0.5976582E+00 | 0.1728672E+01 | 0.8513598E+01 | 0.3614500E-02 | 0.3116189E+00 | -0.4738233E+00 | -0.1622044E+00 |
| 34 | 0.322089 | 0.893168 | 2.135546 | 0.1600454E+00 | 0.3545830E+00 | 0.8217065E+00 | 0.9168550E+01 | 0.6851780E-01 | 0.1945560E+00 | -0.3004662E+00 | -0.1059102E+00 |
| 35 | -0.342491 | 0.827443 | -0.431814 | 0.4987475E-01 | 0.1914881E+00 | 0.9232545E-01 | 0.2431864E+01 | 0.2224544E-01 | 0.5131773E-01 | -0.5476343E-01 | -0.3445700E-02 |
| 36 | 0.197528 | 1.598821 | -1.388381 | 0.1502702E+00 | 0.5877136E+00 | 0.1196683E+01 | 0.4980073E+01 | 0.4098638E-01 | 0.2199046E+00 | -0.2928809E+00 | -0.7297623E-01 |
| 37 | 0.509224 | -0.399557 | 2.295684 | 0.1604920E+00 | 0.3650568E+00 | 0.8489389E+00 | 0.8946953E+01 | 0.7901345E-01 | 0.1969322E+00 | -0.3026003E+00 | -0.1056680E+00 |
| 38 | -1.104436 | 2.287471 | -1.842266 | 0.2464319E+00 | 0.9149125E+00 | 0.3302860E+01 | 0.7295615E+01 | 0.2055048E-01 | 0.4306042E+00 | -0.6324802E+00 | -0.2018760E+00 |
| 39 | 0.797815 | -1.393716 | 3.142322 | 0.3322136E+00 | -0.1753051E+01 | 0.6335721E+01 | -0.6263941E+01 | 0.1767615E-01 | 0.1653669E+00 | -0.7689965E+00 | -0.6036297E+00 |
| 40 | 0.349131 | 2.198653 | 1.907790 | 0.3244460E+00 | -0.1691421E+01 | 0.5972065E+01 | -0.6241164E+01 | 0.1661489E-01 | 0.1579480E+00 | -0.7387512E+00 | -0.5808032E+00 |
| 41 | 2.524450 | -0.177943 | -0.518044 | 0.2484021E+00 | 0.8765894E+00 | 0.3256332E+01 | 0.7716298E+01 | 0.2748138E-02 | 0.4279326E+00 | -0.6367179E+00 | -0.2087853E+00 |
| 42 | 2.536545 | -0.226686 | -2.004939 | 0.2457429E+00 | 0.9074860E+00 | 0.3272637E+01 | 0.7321076E+01 | 0.2459484E-01 | 0.4280716E+00 | -0.6292716E+00 | -0.2012001E+00 |
| 43 | -0.938958 | 2.190875 | -0.357975 | 0.2378420E+00 | 0.8477834E+00 | 0.2986124E+01 | 0.7421228E+01 | 0.1154362E-01 | 0.4034469E+00 | -0.5949480E+00 | -0.1915011E+00 |
| 44 | -1.347807 | 0.870578 | -1.293486 | 0.1490425E+00 | 0.5788830E+00 | 0.1164248E+01 | 0.4987381E+01 | 0.4697814E-01 | 0.2167768E+00 | -0.2888328E+00 | -0.7205600E-01 |
| 45 | 0.006888 | 0.072196 | 1.145315 | 0.1556963E+00 | 0.3737380E+00 | 0.8090249E+00 | 0.8308254E+01 | 0.1072796E-01 | 0.1916693E+00 | -0.2899040E+00 | -0.9823476E-01 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 24 | -0.349706 | 1.456728 | 1.010471 | 0.1210331E-01 | 0.4541987E-01 | 0.1790892E-02 | 0.9679971E+00 | -0.1540736E+01 | 0.9401907E-02 | -0.7448847E-02 | 0.1953060E-02 |
| 27 | 0.533268 | -0.745985 | -0.682018 | 0.3048582E-01 | 0.1191346E+00 | 0.1939548E-01 | 0.1720831E+01 | -0.4782595E+01 | 0.2839788E-01 | -0.2701210E-01 | 0.1385778E-02 |
| 31 | -0.818773 | 0.085863 | -0.644234 | 0.3123911E-01 | 0.1217658E+00 | 0.2077390E-01 | 0.1753554E+01 | -0.6068576E+01 | 0.2919108E-01 | -0.2794072E-01 | 0.1250364E-02 |
| 33 | 0.599748 | 0.650311 | -0.722681 | 0.2955261E-01 | 0.1133706E+00 | 0.1768690E-01 | 0.1717008E+01 | -0.4824706E+01 | 0.2700586E-01 | -0.2566907E-01 | 0.1336788E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 44 | 1 | 3 | 1.923006 | 1.923551 | 23 |
| 2 | 28 | 1 | 4 | 1.943095 | 1.943678 | 23 |
| 3 | 36 | 2 | 3 | 1.918266 | 1.918783 | 23 |
| 4 | 30 | 2 | 6 | 1.936781 | 1.937336 | 23 |
| 5 | 38 | 3 | 10 | 1.733225 | 1.733242 | 21 |
| 6 | 43 | 3 | 11 | 1.748449 | 1.748505 | 21 |
| 7 | 35 | 3 | 13 | 2.390293 | 2.391331 | 27 |
| 8 | 22 | 4 | 5 | 1.932234 | 1.932779 | 23 |
| 9 | 20 | 4 | 7 | 1.732880 | 1.732937 | 21 |
| 10 | 25 | 4 | 12 | 1.736137 | 1.736157 | 21 |
| 11 | 21 | 4 | 13 | 2.356820 | 2.358030 | 27 |
| 12 | 23 | 5 | 6 | 1.927718 | 1.928258 | 23 |
| 13 | 42 | 6 | 8 | 1.734294 | 1.734321 | 21 |
| 14 | 41 | 6 | 9 | 1.732066 | 1.732118 | 21 |
| 15 | 29 | 6 | 13 | 2.405707 | 2.407472 | 27 |
| 16 | 26 | 11 | 18 | 1.977691 | 2.012510 | 26 |
| 17 | 45 | 13 | 14 | 1.772599 | 1.772608 | 21 |
| 18 | 37 | 14 | 15 | 1.768768 | 1.769101 | 21 |
| 19 | 32 | 14 | 16 | 1.643192 | 1.643205 | 19 |
| 20 | 34 | 14 | 17 | 1.771997 | 1.772340 | 21 |
| 21 | 39 | 15 | 19 | 0.983248 | 0.983603 | 17 |
| 22 | 40 | 17 | 18 | 0.992566 | 0.992778 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 1645.29 |
| System | 263.12 |
| Elapsed | 1995.95 |
Report data
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