GENERAL INFO
| Title: | /AsW As01W03O13-1H-iso-0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115347 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsO13W3 |
| 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: | -2 |
| 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 | 0.65 |
| System | 0.01 |
| Elapsed | 0.70 |
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
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.41 |
| System | 0.03 |
| Elapsed | 0.47 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -120.1573 | eV |
| Kinetic Energy | 135.8166 | eV |
| Coulomb (Steric+OrbInt) Energy | -24.1643 | eV |
| XC Energy | -129.8701 | eV |
| Solvation | -7.0808 | eV |
| Total Bonding Energy | -145.4560 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000020546 |
| Orthogonalized Fragments: | 0.00015934109881 |
| SCF: | 0.00013363951520 |
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 |
|---|---|---|---|
| 0.46848203 | 3.20561357 | -4.11331723 | 5.23591562 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 2.69967207 | 0.98264829 | 1.69279513 | 12.62939883 | 5.95511206 | -15.32907090 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.419972 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.047 | 35.464 | 76.681 | 158.191 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 44.467 | 46.245 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 66.252 | 72.213 | |
| G (kJ.mol-1 // kcal.mol-1) | -14035.7 // -3354.6 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -1.909643 | 0.182100 | -1.433074 |
| O | 1.111002 | 1.543331 | -1.529405 |
| O | 0.828787 | -1.782732 | -1.515599 |
| O | -1.620010 | -2.444526 | 0.233580 |
| O | 2.956108 | -0.293536 | -2.576746 |
| O | 2.970472 | -0.284255 | 0.176961 |
| O | -1.283897 | 2.748239 | -2.403449 |
| O | -1.068486 | 2.617427 | 0.350673 |
| O | -1.718238 | -2.396266 | -2.524585 |
| O | 0.049663 | -0.044922 | 0.134561 |
| O | 0.902451 | -1.233146 | 2.624076 |
| O | -1.723629 | 0.020288 | 2.366549 |
| O | 0.685567 | 1.541144 | 2.327451 |
| W | -0.762406 | 1.705909 | -1.108591 |
| W | -1.062302 | -1.551887 | -1.145140 |
| W | 1.904785 | -0.201911 | -1.188111 |
| As | -0.099438 | -0.057094 | 2.025443 |
| H | 0.105749 | 2.179904 | 1.839938 |
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 | -1.909643 | 0.182100 | -1.433074 | 0.3189646E+03 |
| 2 | 1.111002 | 1.543331 | -1.529405 | 0.3189590E+03 |
| 3 | 0.828787 | -1.782732 | -1.515599 | 0.3189609E+03 |
| 4 | -1.620010 | -2.444526 | 0.233580 | 0.3193649E+03 |
| 5 | 2.956108 | -0.293536 | -2.576746 | 0.3193259E+03 |
| 6 | 2.970472 | -0.284255 | 0.176961 | 0.3193634E+03 |
| 7 | -1.283897 | 2.748239 | -2.403449 | 0.3193338E+03 |
| 8 | -1.068486 | 2.617427 | 0.350673 | 0.3193066E+03 |
| 9 | -1.718238 | -2.396266 | -2.524585 | 0.3193223E+03 |
| 10 | 0.049663 | -0.044922 | 0.134561 | 0.3189341E+03 |
| 11 | 0.902451 | -1.233146 | 2.624076 | 0.3192657E+03 |
| 12 | -1.723629 | 0.020288 | 2.366549 | 0.3192723E+03 |
| 13 | 0.685567 | 1.541144 | 2.327451 | 0.3189294E+03 |
| 14 | -0.762406 | 1.705909 | -1.108591 | 0.4361415E+07 |
| 15 | -1.062302 | -1.551887 | -1.145140 | 0.4361415E+07 |
| 16 | 1.904785 | -0.201911 | -1.188111 | 0.4361415E+07 |
| 17 | -0.099438 | -0.057094 | 2.025443 | 0.4276139E+05 |
| 18 | 0.105749 | 2.179904 | 1.839938 | 0.4548556E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 19 | -1.044290 | 2.268837 | -1.808799 | 0.2403460E+00 | 0.9156206E+00 | 0.3192982E+01 | 0.6992390E+01 | 0.2489330E-01 | 0.4193691E+00 | -0.6098331E+00 | -0.1904640E+00 |
| 20 | -0.927138 | 2.199211 | -0.317598 | 0.2381632E+00 | 0.8503903E+00 | 0.2999821E+01 | 0.7415139E+01 | 0.9473808E-02 | 0.4044718E+00 | -0.5963461E+00 | -0.1918742E+00 |
| 22 | -0.302705 | 2.270580 | 1.277443 | 0.2515213E-01 | 0.8649814E-01 | 0.2482195E-01 | 0.1720142E+01 | 0.5967758E-01 | 0.2061590E-01 | -0.1960727E-01 | 0.1008632E-02 |
| 24 | 0.234240 | 1.605055 | -1.321433 | 0.1486157E+00 | 0.5657623E+00 | 0.1141096E+01 | 0.5078711E+01 | 0.5350377E-01 | 0.2140163E+00 | -0.2865921E+00 | -0.7257577E-01 |
| 25 | -0.054640 | -1.660108 | -1.330851 | 0.1437090E+00 | 0.5456561E+00 | 0.1054760E+01 | 0.4979288E+01 | 0.5637988E-01 | 0.2041501E+00 | -0.2718862E+00 | -0.6773611E-01 |
| 26 | 0.944160 | -0.119891 | -0.493624 | 0.6385489E-01 | 0.2473346E+00 | 0.1676546E+00 | 0.2842182E+01 | 0.3692246E-02 | 0.7051285E-01 | -0.7919204E-01 | -0.8679193E-02 |
| 27 | 1.321003 | -1.034859 | -1.350531 | 0.1439852E+00 | 0.5478249E+00 | 0.1060242E+01 | 0.4975474E+01 | 0.5713332E-01 | 0.2048745E+00 | -0.2727928E+00 | -0.6791828E-01 |
| 28 | -1.499180 | -0.624451 | -1.286602 | 0.1400148E+00 | 0.5326924E+00 | 0.9968246E+00 | 0.4883824E+01 | 0.5682703E-01 | 0.1971811E+00 | -0.2611890E+00 | -0.6400796E-01 |
| 29 | -0.487685 | -0.769934 | -0.474755 | 0.6700156E-01 | 0.2575429E+00 | 0.1858896E+00 | 0.2957366E+01 | 0.6314673E-02 | 0.7465917E-01 | -0.8493262E-01 | -0.1027345E-01 |
| 30 | 1.470063 | 0.719900 | -1.357281 | 0.1409262E+00 | 0.5403293E+00 | 0.1020130E+01 | 0.4867142E+01 | 0.5236521E-01 | 0.1996324E+00 | -0.2641824E+00 | -0.6455003E-01 |
| 32 | -1.361272 | 0.886476 | -1.270069 | 0.1461480E+00 | 0.5540073E+00 | 0.1091525E+01 | 0.5043739E+01 | 0.5877644E-01 | 0.2087624E+00 | -0.2790229E+00 | -0.7026056E-01 |
| 33 | -0.343979 | 0.798691 | -0.457712 | 0.6298395E-01 | 0.2406865E+00 | 0.1591645E+00 | 0.2854595E+01 | 0.7314105E-02 | 0.6874203E-01 | -0.7731242E-01 | -0.8570394E-02 |
| 34 | -0.029019 | -0.052432 | 1.115031 | 0.1168816E+00 | 0.2459418E+00 | 0.3630968E+00 | 0.7828720E+01 | 0.8033678E-02 | 0.1212157E+00 | -0.1809460E+00 | -0.5973025E-01 |
| 35 | 0.267191 | 0.715315 | 2.160263 | 0.1475897E+00 | 0.3209699E+00 | 0.6638501E+00 | 0.8849302E+01 | 0.6874048E-01 | 0.1718433E+00 | -0.2634442E+00 | -0.9160084E-01 |
| 36 | -1.365753 | -2.037098 | -0.397899 | 0.2464564E+00 | 0.8732616E+00 | 0.3211567E+01 | 0.7644851E+01 | 0.1615470E-02 | 0.4237084E+00 | -0.6291014E+00 | -0.2053930E+00 |
| 37 | -1.416337 | -2.007380 | -1.891213 | 0.2383169E+00 | 0.9123177E+00 | 0.3148492E+01 | 0.6919239E+01 | 0.2960125E-01 | 0.4150756E+00 | -0.6020719E+00 | -0.1869962E+00 |
| 38 | 0.390373 | -0.629196 | 2.315119 | 0.2032076E+00 | 0.5675635E+00 | 0.1605453E+01 | 0.8527704E+01 | 0.1408912E-01 | 0.2962611E+00 | -0.4506314E+00 | -0.1543703E+00 |
| 40 | -0.890672 | -0.017860 | 2.189103 | 0.2011057E+00 | 0.5592257E+00 | 0.1555133E+01 | 0.8506154E+01 | 0.9495490E-02 | 0.2914068E+00 | -0.4430071E+00 | -0.1516003E+00 |
| 41 | 0.234186 | 2.033651 | 1.949444 | 0.3271391E+00 | -0.1672081E+01 | 0.5988287E+01 | -0.6400935E+01 | 0.1691083E-01 | 0.1672732E+00 | -0.7525665E+00 | -0.5852934E+00 |
| 42 | 2.472440 | -0.251381 | -1.939000 | 0.2390895E+00 | 0.9111413E+00 | 0.3159832E+01 | 0.6965648E+01 | 0.2957495E-01 | 0.4163023E+00 | -0.6048192E+00 | -0.1885169E+00 |
| 43 | 2.484229 | -0.246778 | -0.448182 | 0.2470660E+00 | 0.8742012E+00 | 0.3226275E+01 | 0.7668142E+01 | 0.1891427E-02 | 0.4250127E+00 | -0.6314750E+00 | -0.2064624E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 21 | -0.277016 | 1.375962 | 0.932421 | 0.1042052E-01 | 0.4165608E-01 | 0.1168070E-02 | 0.8224017E+00 | -0.1274226E+01 | 0.8370098E-02 | -0.6326176E-02 | 0.2043922E-02 |
| 23 | -0.858641 | 0.084227 | -0.714005 | 0.3534866E-01 | 0.1358119E+00 | 0.2526356E-01 | 0.1931807E+01 | -0.4527952E+01 | 0.3356708E-01 | -0.3318118E-01 | 0.3858933E-03 |
| 31 | 0.549969 | 0.686278 | -0.750036 | 0.3440658E-01 | 0.1314255E+00 | 0.2350766E-01 | 0.1908400E+01 | -0.4253712E+01 | 0.3235476E-01 | -0.3185315E-01 | 0.5016050E-03 |
| 39 | 0.435598 | -0.831980 | -0.751948 | 0.3520161E-01 | 0.1351399E+00 | 0.2474295E-01 | 0.1927972E+01 | -0.4236462E+01 | 0.3337938E-01 | -0.3297381E-01 | 0.4055788E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 32 | 1 | 3 | 1.934796 | 1.935333 | 23 |
| 2 | 28 | 1 | 4 | 1.951308 | 1.951882 | 23 |
| 3 | 24 | 2 | 3 | 1.926960 | 1.927481 | 23 |
| 4 | 30 | 2 | 6 | 1.947420 | 1.947968 | 23 |
| 5 | 19 | 3 | 10 | 1.742143 | 1.742148 | 21 |
| 6 | 20 | 3 | 11 | 1.747570 | 1.747627 | 21 |
| 7 | 33 | 3 | 13 | 2.295712 | 2.296534 | 27 |
| 8 | 25 | 4 | 5 | 1.940811 | 1.941360 | 23 |
| 9 | 36 | 4 | 7 | 1.734564 | 1.734626 | 21 |
| 10 | 37 | 4 | 12 | 1.745307 | 1.745311 | 20 |
| 11 | 29 | 4 | 13 | 2.268268 | 2.269049 | 27 |
| 12 | 27 | 5 | 6 | 1.940107 | 1.940632 | 23 |
| 13 | 42 | 6 | 8 | 1.744129 | 1.744135 | 21 |
| 14 | 43 | 6 | 9 | 1.733751 | 1.733808 | 21 |
| 15 | 26 | 6 | 13 | 2.283765 | 2.284930 | 27 |
| 16 | 22 | 11 | 18 | 1.946320 | 1.967779 | 26 |
| 17 | 34 | 13 | 14 | 1.896791 | 1.896796 | 22 |
| 18 | 38 | 14 | 15 | 1.656877 | 1.656929 | 21 |
| 19 | 40 | 14 | 16 | 1.661426 | 1.661469 | 21 |
| 20 | 35 | 14 | 17 | 1.806047 | 1.806360 | 21 |
| 21 | 41 | 17 | 18 | 0.990894 | 0.991038 | 17 |
Timing
| Factor | |
|---|---|
| Cpu | 1559.44 |
| System | 245.81 |
| Elapsed | 1889.78 |
Report data
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