GENERAL INFO
| Title: | /SiTaW Si01Ta01W05O22-0H-iso-96 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115372 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | O22SiTaW5 |
| 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: | -5 |
| 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 | 0.60 |
| System | 0.03 |
| Elapsed | 0.68 |
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 | 0.44 |
| System | 0.04 |
| Elapsed | 0.51 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.03 |
| Elapsed | 1.46 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -204.6415 | eV |
| Kinetic Energy | 233.2066 | eV |
| Coulomb (Steric+OrbInt) Energy | -22.9607 | eV |
| XC Energy | -235.6596 | eV |
| Solvation | -33.7660 | eV |
| Total Bonding Energy | -263.8211 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000042814 |
| Orthogonalized Fragments: | 0.00026418791509 |
| SCF: | 0.00022846542814 |
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 |
|---|---|---|---|
| 0.77498104 | -8.11260303 | 5.65148778 | 9.91737050 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 7.09649870 | -35.09915947 | -53.51942010 | 18.50736624 | 57.28896910 | -25.60386494 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.995385 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.751 | 39.418 | 136.502 | 223.672 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 65.938 | 67.715 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 111.879 | 117.841 | |
| G (kJ.mol-1 // kcal.mol-1) | -25448.1 // -6082.2 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.146382 | -2.388563 | 2.326774 |
| W | 2.714956 | 1.885997 | -0.428758 |
| W | -1.555448 | -2.357143 | -0.975676 |
| W | -2.939687 | 0.569657 | -1.846940 |
| W | 2.120273 | 0.232498 | 2.812523 |
| O | 1.398561 | -1.477499 | 3.480511 |
| O | 0.132189 | 0.833044 | -3.865685 |
| O | -3.821287 | 0.957277 | -3.318869 |
| O | 3.905083 | 0.626768 | -0.689135 |
| O | -2.689894 | -1.294325 | -2.205953 |
| O | -0.606136 | -3.138914 | -2.223261 |
| O | 0.698713 | -0.506306 | 1.399823 |
| O | -1.348506 | -0.394938 | -0.366213 |
| O | 0.672687 | 1.331135 | -0.558090 |
| O | -1.093099 | 1.549429 | 1.579381 |
| O | -2.848250 | -3.439082 | -0.490590 |
| O | -4.108697 | 0.804188 | -0.561950 |
| O | 2.284886 | 1.574562 | 1.472765 |
| O | 2.177597 | 2.283628 | -2.208915 |
| O | -0.042980 | 3.700815 | -3.383913 |
| O | -1.684241 | 1.944970 | -1.786332 |
| O | -1.370790 | -2.245936 | 3.178693 |
| O | 1.747918 | 1.224939 | 4.207573 |
| O | -0.370697 | -2.707528 | 0.504030 |
| O | 3.585976 | 3.381965 | -0.102637 |
| O | 0.753717 | -4.007777 | 2.643375 |
| O | 3.803968 | -0.243489 | 2.934210 |
| Ta | 0.189010 | 2.094707 | -2.588835 |
| Si | -0.346906 | 0.592819 | 0.582795 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 29 |
| 3,-1 | 34 |
| 3,+1 | 6 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.146382 | -2.388563 | 2.326774 | 0.4361416E+07 |
| 2 | 2.714956 | 1.885997 | -0.428758 | 0.4361416E+07 |
| 3 | -1.555448 | -2.357143 | -0.975676 | 0.4361416E+07 |
| 4 | -2.939687 | 0.569657 | -1.846940 | 0.4361417E+07 |
| 5 | 2.120273 | 0.232498 | 2.812523 | 0.4361416E+07 |
| 6 | 1.398561 | -1.477499 | 3.480511 | 0.3189336E+03 |
| 7 | 0.132189 | 0.833044 | -3.865685 | 0.3191312E+03 |
| 8 | -3.821287 | 0.957277 | -3.318869 | 0.3192340E+03 |
| 9 | 3.905083 | 0.626768 | -0.689135 | 0.3192636E+03 |
| 10 | -2.689894 | -1.294325 | -2.205953 | 0.3189209E+03 |
| 11 | -0.606136 | -3.138914 | -2.223261 | 0.3192745E+03 |
| 12 | 0.698713 | -0.506306 | 1.399823 | 0.3186927E+03 |
| 13 | -1.348506 | -0.394938 | -0.366213 | 0.3186382E+03 |
| 14 | 0.672687 | 1.331135 | -0.558090 | 0.3186214E+03 |
| 15 | -1.093099 | 1.549429 | 1.579381 | 0.3188307E+03 |
| 16 | -2.848250 | -3.439082 | -0.490590 | 0.3192685E+03 |
| 17 | -4.108697 | 0.804188 | -0.561950 | 0.3192582E+03 |
| 18 | 2.284886 | 1.574562 | 1.472765 | 0.3188230E+03 |
| 19 | 2.177597 | 2.283628 | -2.208915 | 0.3189059E+03 |
| 20 | -0.042980 | 3.700815 | -3.383913 | 0.3190895E+03 |
| 21 | -1.684241 | 1.944970 | -1.786332 | 0.3188652E+03 |
| 22 | -1.370790 | -2.245936 | 3.178693 | 0.3192908E+03 |
| 23 | 1.747918 | 1.224939 | 4.207573 | 0.3192654E+03 |
| 24 | -0.370697 | -2.707528 | 0.504030 | 0.3188005E+03 |
| 25 | 3.585976 | 3.381965 | -0.102637 | 0.3192365E+03 |
| 26 | 0.753717 | -4.007777 | 2.643375 | 0.3192568E+03 |
| 27 | 3.803968 | -0.243489 | 2.934210 | 0.3192617E+03 |
| 28 | 0.189010 | 2.094707 | -2.588835 | 0.3882648E+07 |
| 29 | -0.346906 | 0.592819 | 0.582795 | 0.1943431E+04 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | -2.258063 | 1.296429 | -1.818699 | 0.1731692E+00 | 0.6769259E+00 | 0.1630961E+01 | 0.5476754E+01 | 0.1840986E-01 | 0.2672942E+00 | -0.3653569E+00 | -0.9806271E-01 |
| 31 | -1.041443 | -2.779557 | -1.651460 | 0.2353241E+00 | 0.8516414E+00 | 0.2950704E+01 | 0.7257722E+01 | 0.2611053E-01 | 0.3994809E+00 | -0.5860515E+00 | -0.1865706E+00 |
| 32 | -0.929395 | -2.525638 | -0.180492 | 0.1427618E+00 | 0.6065420E+00 | 0.1170245E+01 | 0.4430361E+01 | 0.1316620E-01 | 0.2130570E+00 | -0.2744785E+00 | -0.6142151E-01 |
| 34 | -1.429196 | -1.329362 | -0.645487 | 0.1045478E+00 | 0.4140975E+00 | 0.5360381E+00 | 0.3861019E+01 | 0.1038265E+00 | 0.1356345E+00 | -0.1677447E+00 | -0.3211014E-01 |
| 35 | -0.751476 | 0.176052 | 0.193556 | 0.1224278E+00 | 0.6001097E+00 | 0.1140721E+01 | 0.3466164E+01 | 0.2761081E-01 | 0.1866882E+00 | -0.2233490E+00 | -0.3666080E-01 |
| 36 | -0.659308 | 0.993648 | 0.999655 | 0.1700305E+00 | 0.1061687E+01 | 0.2874894E+01 | 0.3387101E+01 | 0.4200871E-02 | 0.3267829E+00 | -0.3881440E+00 | -0.6136112E-01 |
| 39 | 0.158578 | 1.417112 | -3.278086 | 0.2098702E+00 | 0.7683730E+00 | 0.2327385E+01 | 0.6646999E+01 | 0.1427580E-01 | 0.3408694E+00 | -0.4896456E+00 | -0.1487762E+00 |
| 40 | 0.422466 | 1.687828 | -1.529987 | 0.6956881E-01 | 0.2975935E+00 | 0.2406862E+00 | 0.2724880E+01 | 0.1086667E+00 | 0.8338669E-01 | -0.9237500E-01 | -0.8988312E-02 |
| 41 | 0.064919 | 2.958729 | -3.015631 | 0.2038591E+00 | 0.7637150E+00 | 0.2225360E+01 | 0.6371360E+01 | 0.2330722E-01 | 0.3300318E+00 | -0.4691348E+00 | -0.1391030E+00 |
| 43 | 1.645677 | 1.590175 | -0.475874 | 0.9228103E-01 | 0.3600737E+00 | 0.3981447E+00 | 0.3606416E+01 | 0.9012335E-01 | 0.1141196E+00 | -0.1382208E+00 | -0.2410117E-01 |
| 44 | 1.235575 | 2.189295 | -2.375218 | 0.1120692E+00 | 0.4573235E+00 | 0.6761528E+00 | 0.3925244E+01 | 0.5693661E-01 | 0.1510167E+00 | -0.1877025E+00 | -0.3668580E-01 |
| 45 | 1.370003 | -0.137705 | 2.074712 | 0.9056588E-01 | 0.3406970E+00 | 0.3677851E+00 | 0.3694190E+01 | 0.7524917E-01 | 0.1092245E+00 | -0.1332747E+00 | -0.2405023E-01 |
| 46 | 1.918304 | 0.769520 | 3.567781 | 0.2350715E+00 | 0.8450962E+00 | 0.2929017E+01 | 0.7300854E+01 | 0.2198551E-01 | 0.3979295E+00 | -0.5845850E+00 | -0.1866555E+00 |
| 47 | 2.202849 | 0.934027 | 2.083370 | 0.1534351E+00 | 0.6347521E+00 | 0.1326344E+01 | 0.4774012E+01 | 0.1816671E-01 | 0.2320551E+00 | -0.3054222E+00 | -0.7336709E-01 |
| 49 | 3.183774 | 2.696004 | -0.251989 | 0.2294320E+00 | 0.8404386E+00 | 0.2819733E+01 | 0.7050128E+01 | 0.2491198E-01 | 0.3869564E+00 | -0.5638032E+00 | -0.1768468E+00 |
| 51 | -2.110208 | 0.082656 | -1.081458 | 0.5050060E-01 | 0.1932056E+00 | 0.9648220E-01 | 0.2460863E+01 | 0.2520929E-01 | 0.5201147E-01 | -0.5572153E-01 | -0.3710059E-02 |
| 52 | 0.815090 | -1.890628 | 2.925906 | 0.1488681E+00 | 0.5615592E+00 | 0.1147396E+01 | 0.5131219E+01 | 0.7670846E-01 | 0.2136550E+00 | -0.2869202E+00 | -0.7326519E-01 |
| 53 | 0.417568 | -1.403848 | 1.838026 | 0.8267121E-01 | 0.3198092E+00 | 0.3085812E+00 | 0.3380488E+01 | 0.5870723E-01 | 0.9834783E-01 | -0.1167434E+00 | -0.1839553E-01 |
| 54 | 1.724130 | -0.673575 | 3.149026 | 0.1337618E+00 | 0.5116380E+00 | 0.9179124E+00 | 0.4711986E+01 | 0.6753745E-01 | 0.1857243E+00 | -0.2435391E+00 | -0.5781478E-01 |
| 55 | 3.359959 | 1.204627 | -0.570158 | 0.2349918E+00 | 0.8418106E+00 | 0.2922845E+01 | 0.7325206E+01 | 0.1686323E-01 | 0.3972366E+00 | -0.5840205E+00 | -0.1867839E+00 |
| 56 | -0.675360 | -2.312649 | 2.789187 | 0.2387784E+00 | 0.8517866E+00 | 0.3017313E+01 | 0.7434881E+01 | 0.9943969E-02 | 0.4058366E+00 | -0.5987266E+00 | -0.1928900E+00 |
| 57 | 0.076217 | 0.895899 | 0.116448 | 0.1230589E+00 | 0.5963915E+00 | 0.1145470E+01 | 0.3517791E+01 | 0.3573224E-01 | 0.1868144E+00 | -0.2245310E+00 | -0.3771657E-01 |
| 58 | 3.031631 | -0.026431 | 2.878125 | 0.2340968E+00 | 0.8435927E+00 | 0.2912012E+01 | 0.7263394E+01 | 0.2089650E-01 | 0.3959049E+00 | -0.5809116E+00 | -0.1850067E+00 |
| 59 | -2.151196 | -1.774413 | -1.612402 | 0.1299668E+00 | 0.5016095E+00 | 0.8700640E+00 | 0.4581082E+01 | 0.5405582E-01 | 0.1793480E+00 | -0.2332937E+00 | -0.5394564E-01 |
| 60 | -0.799386 | 2.002435 | -2.167218 | 0.1053515E+00 | 0.4591731E+00 | 0.6323312E+00 | 0.3526721E+01 | 0.4936476E-02 | 0.1440028E+00 | -0.1732124E+00 | -0.2920956E-01 |
| 61 | 2.479871 | 1.705895 | 0.574689 | 0.1283237E+00 | 0.5326345E+00 | 0.9046839E+00 | 0.4223720E+01 | 0.1377611E-01 | 0.1825099E+00 | -0.2318611E+00 | -0.4935124E-01 |
| 62 | 2.409974 | 2.093198 | -1.373319 | 0.1603663E+00 | 0.6061507E+00 | 0.1341159E+01 | 0.5381306E+01 | 0.6630009E-01 | 0.2369369E+00 | -0.3223361E+00 | -0.8539919E-01 |
| 63 | 0.477625 | -3.263056 | 2.496902 | 0.2311372E+00 | 0.8595038E+00 | 0.2898037E+01 | 0.6979353E+01 | 0.2729017E-01 | 0.3931998E+00 | -0.5715237E+00 | -0.1783239E+00 |
| 64 | -2.795203 | -0.422712 | -2.025330 | 0.1541004E+00 | 0.5846638E+00 | 0.1237647E+01 | 0.5220513E+01 | 0.7170350E-01 | 0.2246208E+00 | -0.3030757E+00 | -0.7845489E-01 |
| 65 | -0.134590 | -2.543369 | 1.355898 | 0.1462679E+00 | 0.6067716E+00 | 0.1207621E+01 | 0.4611439E+01 | 0.1952433E-01 | 0.2177157E+00 | -0.2837385E+00 | -0.6602278E-01 |
| 66 | -2.256157 | -2.941915 | -0.712950 | 0.2340322E+00 | 0.8470555E+00 | 0.2918998E+01 | 0.7230371E+01 | 0.2388095E-01 | 0.3963645E+00 | -0.5809651E+00 | -0.1846006E+00 |
| 67 | 0.081890 | 0.139822 | 0.915516 | 0.1154467E+00 | 0.5424382E+00 | 0.9488647E+00 | 0.3477218E+01 | 0.4008223E-01 | 0.1689970E+00 | -0.2023845E+00 | -0.3338748E-01 |
| 68 | -3.415660 | 0.778198 | -2.642058 | 0.2300634E+00 | 0.8625037E+00 | 0.2883423E+01 | 0.6901307E+01 | 0.1513395E-01 | 0.3917674E+00 | -0.5679089E+00 | -0.1761415E+00 |
| 69 | -3.573429 | 0.696866 | -1.151984 | 0.2344506E+00 | 0.8369661E+00 | 0.2891650E+01 | 0.7339350E+01 | 0.2242028E-02 | 0.3954438E+00 | -0.5816461E+00 | -0.1862023E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 33 | -0.375128 | -1.198013 | 0.543087 | 0.1224278E-01 | 0.5644726E-01 | 0.2171945E-02 | 0.7939084E+00 | -0.1286407E+01 | 0.1127513E-01 | -0.8438435E-02 | 0.2836690E-02 |
| 37 | -0.888809 | 1.077771 | -0.851331 | 0.1243594E-01 | 0.5046269E-01 | 0.1915747E-02 | 0.9115366E+00 | -0.1364324E+01 | 0.1032706E-01 | -0.8038439E-02 | 0.2288616E-02 |
| 38 | 1.136559 | 0.910734 | 0.883837 | 0.1482081E-01 | 0.6261634E-01 | 0.2912685E-02 | 0.9841140E+00 | -0.1357437E+01 | 0.1300362E-01 | -0.1035316E-01 | 0.2650461E-02 |
| 42 | 1.160869 | 1.848921 | -1.560015 | 0.3637565E-01 | 0.1533096E+00 | 0.2548311E-01 | 0.1794989E+01 | -0.2000082E+01 | 0.3701780E-01 | -0.3570822E-01 | 0.1309587E-02 |
| 48 | 1.029787 | -0.993245 | 2.425772 | 0.4138302E-01 | 0.1780734E+00 | 0.4472305E-01 | 0.1915952E+01 | -0.5723459E+01 | 0.4389472E-01 | -0.4327111E-01 | 0.6236155E-03 |
| 50 | -2.123397 | -0.558707 | -1.308153 | 0.3552365E-01 | 0.1425222E+00 | 0.2484447E-01 | 0.1856065E+01 | -0.2550237E+01 | 0.3477581E-01 | -0.3392106E-01 | 0.8547482E-03 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 52 | 1 | 2 | 1.931087 | 1.931652 | 25 |
| 2 | 53 | 1 | 13 | 2.169608 | 2.170190 | 25 |
| 3 | 56 | 1 | 24 | 1.745830 | 1.745881 | 21 |
| 4 | 65 | 1 | 26 | 1.921329 | 1.921699 | 23 |
| 5 | 63 | 1 | 28 | 1.758108 | 1.758132 | 22 |
| 6 | 54 | 2 | 11 | 1.972604 | 1.973262 | 23 |
| 7 | 39 | 3 | 4 | 1.795931 | 1.795984 | 22 |
| 8 | 40 | 3 | 15 | 2.222816 | 2.223459 | 25 |
| 9 | 44 | 3 | 21 | 2.033350 | 2.033624 | 24 |
| 10 | 41 | 3 | 22 | 1.807084 | 1.807100 | 23 |
| 11 | 60 | 3 | 23 | 2.043404 | 2.043654 | 24 |
| 12 | 68 | 5 | 9 | 1.758989 | 1.759000 | 21 |
| 13 | 55 | 6 | 7 | 1.752100 | 1.752127 | 21 |
| 14 | 43 | 6 | 15 | 2.120251 | 2.120908 | 25 |
| 15 | 61 | 6 | 20 | 1.974270 | 1.974734 | 23 |
| 16 | 62 | 6 | 21 | 1.901532 | 1.902032 | 23 |
| 17 | 49 | 6 | 27 | 1.761519 | 1.761532 | 20 |
| 18 | 59 | 8 | 10 | 1.982456 | 1.983310 | 23 |
| 19 | 31 | 8 | 12 | 1.751807 | 1.751819 | 21 |
| 20 | 34 | 8 | 14 | 2.065071 | 2.065647 | 25 |
| 21 | 66 | 8 | 18 | 1.754206 | 1.754226 | 22 |
| 22 | 32 | 8 | 26 | 1.927676 | 1.928251 | 25 |
| 23 | 64 | 9 | 10 | 1.914606 | 1.915003 | 23 |
| 24 | 51 | 9 | 14 | 2.377994 | 2.378383 | 27 |
| 25 | 69 | 9 | 19 | 1.752938 | 1.752986 | 21 |
| 26 | 30 | 9 | 23 | 1.863143 | 1.863403 | 22 |
| 27 | 45 | 11 | 13 | 2.135975 | 2.136427 | 25 |
| 28 | 47 | 11 | 20 | 1.903467 | 1.904045 | 23 |
| 29 | 46 | 11 | 25 | 1.752070 | 1.752090 | 23 |
| 30 | 58 | 11 | 29 | 1.753910 | 1.753927 | 23 |
| 31 | 67 | 13 | 17 | 1.723058 | 1.723098 | 21 |
| 32 | 35 | 14 | 17 | 1.696904 | 1.697233 | 23 |
| 33 | 57 | 15 | 17 | 1.698911 | 1.699014 | 21 |
| 34 | 36 | 16 | 17 | 1.570060 | 1.570067 | 21 |
Timing
| Factor | |
|---|---|
| Cpu | 13920.92 |
| System | 372.22 |
| Elapsed | 14726.08 |
Report data
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