GENERAL INFO
| Title: | /AsMoW As01Mo01W04O19-0H-iso-1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115736 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | AsMoO19W4 |
| 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 | 1.48 |
| System | 0.07 |
| Elapsed | 2.77 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.60 |
| System | 0.05 |
| Elapsed | 2.00 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.67 |
| System | 0.08 |
| Elapsed | 3.23 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.99 |
| System | 0.05 |
| Elapsed | 1.42 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -172.7689 | eV |
| Kinetic Energy | 202.8390 | eV |
| Coulomb (Steric+OrbInt) Energy | -46.9225 | eV |
| XC Energy | -184.9367 | eV |
| Solvation | -12.6113 | eV |
| Total Bonding Energy | -214.4004 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000033029 |
| Orthogonalized Fragments: | 0.00025691739390 |
| SCF: | 0.00018023143589 |
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 |
|---|---|---|---|
| -1.83567365 | 0.55174513 | 0.85938210 | 2.10063277 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -8.51187432 | 16.44458846 | 3.65218071 | -33.27063854 | 0.75787352 | 41.78251286 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 1.689049 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 47.156 | 38.150 | 117.939 | 203.245 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 56.336 | 58.114 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 97.309 | 103.271 | |
| G (kJ.mol-1 // kcal.mol-1) | -20694.4 // -4946.1 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | -2.651486 | 2.829152 | 1.730281 |
| O | 2.163259 | 1.255054 | -0.080545 |
| O | 1.152660 | -3.764047 | 1.571092 |
| O | -1.500649 | -0.917940 | 1.497928 |
| O | 1.552779 | 4.008386 | 0.293479 |
| O | -3.807688 | 3.171789 | -0.753113 |
| O | 4.284786 | -0.618454 | 0.155865 |
| O | -0.985417 | -2.806383 | -0.267645 |
| O | 0.853303 | -4.813495 | -0.970535 |
| O | -0.999843 | 3.216219 | -0.784396 |
| O | -2.975306 | 0.543096 | -0.143450 |
| O | 1.031180 | -1.034730 | 0.544919 |
| O | -3.732989 | -2.158591 | -0.453522 |
| O | -1.737132 | -0.922497 | -2.046592 |
| O | 2.315243 | -2.434658 | -0.901510 |
| O | 1.275447 | 2.776127 | -2.225944 |
| O | 0.579937 | 0.244330 | 3.112572 |
| O | 2.996147 | -0.183216 | -2.309879 |
| O | -0.370400 | 1.363206 | 0.605612 |
| W | 0.820889 | -3.307777 | -0.082137 |
| W | 0.875580 | 2.632191 | -0.532202 |
| W | -2.236552 | -1.270134 | -0.407908 |
| W | 2.728141 | -0.515303 | -0.617774 |
| Mo | -2.498708 | 2.364680 | 0.062014 |
| As | 0.002020 | -0.047205 | 1.598393 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 25 |
| 3,+1 | 5 |
| 3,-1 | 29 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | -2.651486 | 2.829152 | 1.730281 | 0.3194295E+03 |
| 2 | 2.163259 | 1.255054 | -0.080545 | 0.3188171E+03 |
| 3 | 1.152660 | -3.764047 | 1.571092 | 0.3192984E+03 |
| 4 | -1.500649 | -0.917940 | 1.497928 | 0.3190612E+03 |
| 5 | 1.552779 | 4.008386 | 0.293479 | 0.3193234E+03 |
| 6 | -3.807688 | 3.171789 | -0.753113 | 0.3194206E+03 |
| 7 | 4.284786 | -0.618454 | 0.155865 | 0.3193251E+03 |
| 8 | -0.985417 | -2.806383 | -0.267645 | 0.3188197E+03 |
| 9 | 0.853303 | -4.813495 | -0.970535 | 0.3192859E+03 |
| 10 | -0.999843 | 3.216219 | -0.784396 | 0.3189842E+03 |
| 11 | -2.975306 | 0.543096 | -0.143450 | 0.3188929E+03 |
| 12 | 1.031180 | -1.034730 | 0.544919 | 0.3189523E+03 |
| 13 | -3.732989 | -2.158591 | -0.453522 | 0.3193366E+03 |
| 14 | -1.737132 | -0.922497 | -2.046592 | 0.3193185E+03 |
| 15 | 2.315243 | -2.434658 | -0.901510 | 0.3189213E+03 |
| 16 | 1.275447 | 2.776127 | -2.225944 | 0.3193203E+03 |
| 17 | 0.579937 | 0.244330 | 3.112572 | 0.3193368E+03 |
| 18 | 2.996147 | -0.183216 | -2.309879 | 0.3193220E+03 |
| 19 | -0.370400 | 1.363206 | 0.605612 | 0.3189650E+03 |
| 20 | 0.820889 | -3.307777 | -0.082137 | 0.4361416E+07 |
| 21 | 0.875580 | 2.632191 | -0.532202 | 0.4361415E+07 |
| 22 | -2.236552 | -1.270134 | -0.407908 | 0.4361415E+07 |
| 23 | 2.728141 | -0.515303 | -0.617774 | 0.4361415E+07 |
| 24 | -2.498708 | 2.364680 | 0.062014 | 0.1240650E+06 |
| 25 | 0.002020 | -0.047205 | 1.598393 | 0.4276108E+05 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 26 | -0.415078 | -1.537197 | 0.435522 | 0.1204687E-01 | 0.5064129E-01 | 0.1723393E-02 | 0.8614535E+00 | -0.1272465E+01 | 0.1025793E-01 | -0.7855534E-02 | 0.2402394E-02 |
| 33 | -1.539609 | 0.382192 | 0.464264 | 0.1180478E-01 | 0.4874729E-01 | 0.1647464E-02 | 0.8651525E+00 | -0.1296352E+01 | 0.9881791E-02 | -0.7576761E-02 | 0.2305031E-02 |
| 34 | -1.072129 | 2.182999 | 0.033977 | 0.3311782E-01 | 0.1383281E+00 | 0.2125669E-01 | 0.1701397E+01 | -0.2074827E+01 | 0.3286098E-01 | -0.3113993E-01 | 0.1721049E-02 |
| 37 | 1.037451 | 0.573588 | 0.519837 | 0.1470602E-01 | 0.6041245E-01 | 0.3010461E-02 | 0.1006882E+01 | -0.1471897E+01 | 0.1260325E-01 | -0.1010339E-01 | 0.2499862E-02 |
| 48 | 1.437462 | -1.966203 | -0.090325 | 0.3637014E-01 | 0.1496416E+00 | 0.2762843E-01 | 0.1838523E+01 | -0.2609885E+01 | 0.3640359E-01 | -0.3539677E-01 | 0.1006819E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 27 | -2.732360 | 1.397587 | -0.047472 | 0.1477478E+00 | 0.5996476E+00 | 0.1179341E+01 | 0.4745176E+01 | 0.3524337E-01 | 0.2185010E+00 | -0.2870901E+00 | -0.6858909E-01 |
| 28 | -2.609672 | -0.303233 | -0.258543 | 0.1275048E+00 | 0.5253338E+00 | 0.8847935E+00 | 0.4236970E+01 | 0.1206983E-01 | 0.1802983E+00 | -0.2292631E+00 | -0.4896484E-01 |
| 29 | -3.047983 | -1.751863 | -0.433879 | 0.2422351E+00 | 0.8594546E+00 | 0.3087171E+01 | 0.7547194E+01 | 0.2512001E-01 | 0.4135120E+00 | -0.6121604E+00 | -0.1986484E+00 |
| 30 | -1.964077 | -1.080895 | -1.294679 | 0.2382137E+00 | 0.8627574E+00 | 0.3038326E+01 | 0.7311429E+01 | 0.2950131E-01 | 0.4066258E+00 | -0.5975623E+00 | -0.1909365E+00 |
| 31 | -1.823876 | -1.069580 | 0.581738 | 0.1046230E+00 | 0.4013867E+00 | 0.5189574E+00 | 0.3988066E+01 | 0.1430710E-01 | 0.1335960E+00 | -0.1668453E+00 | -0.3324931E-01 |
| 32 | -1.560145 | -2.071040 | -0.323255 | 0.1238166E+00 | 0.5143748E+00 | 0.8369892E+00 | 0.4120645E+01 | 0.1616096E-01 | 0.1740440E+00 | -0.2194942E+00 | -0.4545026E-01 |
| 35 | -0.138888 | -3.023641 | -0.180059 | 0.1611945E+00 | 0.6597141E+00 | 0.1452451E+01 | 0.4987021E+01 | 0.3672909E-01 | 0.2470360E+00 | -0.3291435E+00 | -0.8210749E-01 |
| 36 | -0.166469 | 0.631978 | 1.118788 | 0.1591787E+00 | 0.3870898E+00 | 0.8631391E+00 | 0.8322935E+01 | 0.2430447E-01 | 0.1987534E+00 | -0.3007344E+00 | -0.1019810E+00 |
| 38 | 0.501664 | -0.514312 | 1.090098 | 0.1561530E+00 | 0.3741658E+00 | 0.8161028E+00 | 0.8339362E+01 | 0.2596677E-01 | 0.1923736E+00 | -0.2912058E+00 | -0.9883218E-01 |
| 39 | -0.720559 | -0.466018 | 1.541257 | 0.1689554E+00 | 0.4255115E+00 | 0.1002598E+01 | 0.8362226E+01 | 0.2659752E-01 | 0.2191779E+00 | -0.3319779E+00 | -0.1128000E+00 |
| 40 | 0.284354 | 0.095153 | 2.337290 | 0.2077921E+00 | 0.5866034E+00 | 0.1692188E+01 | 0.8563483E+01 | 0.1174451E-03 | 0.3070742E+00 | -0.4674976E+00 | -0.1604234E+00 |
| 41 | 0.911393 | -2.126602 | 0.250848 | 0.4965185E-01 | 0.2015176E+00 | 0.1000752E+00 | 0.2293643E+01 | 0.3315408E-01 | 0.5284499E-01 | -0.5531059E-01 | -0.2465595E-02 |
| 42 | 0.243262 | 1.951279 | 0.072318 | 0.9265292E-01 | 0.3735406E+00 | 0.4186228E+00 | 0.3499778E+01 | 0.9995922E-01 | 0.1167280E+00 | -0.1400708E+00 | -0.2334284E-01 |
| 43 | -0.124860 | 2.923163 | -0.648629 | 0.1302907E+00 | 0.4999366E+00 | 0.8675059E+00 | 0.4615522E+01 | 0.5384361E-01 | 0.1794673E+00 | -0.2339504E+00 | -0.5448313E-01 |
| 44 | 0.839179 | -4.121652 | -0.562008 | 0.2364476E+00 | 0.8807927E+00 | 0.3037389E+01 | 0.7073442E+01 | 0.1892812E-01 | 0.4063920E+00 | -0.5925858E+00 | -0.1861938E+00 |
| 45 | 1.001012 | -3.556004 | 0.813390 | 0.2385625E+00 | 0.8497371E+00 | 0.3002407E+01 | 0.7441587E+01 | 0.2577490E-02 | 0.4050975E+00 | -0.5977608E+00 | -0.1926633E+00 |
| 46 | 1.547773 | 1.886815 | -0.300264 | 0.1404285E+00 | 0.5786101E+00 | 0.1090149E+01 | 0.4518411E+01 | 0.7641802E-02 | 0.2053683E+00 | -0.2660840E+00 | -0.6071575E-01 |
| 47 | 1.611911 | -2.827931 | -0.508753 | 0.1534032E+00 | 0.5868882E+00 | 0.1232228E+01 | 0.5161570E+01 | 0.6155896E-01 | 0.2240341E+00 | -0.3013461E+00 | -0.7731200E-01 |
| 49 | 1.835887 | -0.762480 | -0.000093 | 0.9044691E-01 | 0.3637859E+00 | 0.3948639E+00 | 0.3452154E+01 | 0.9836318E-01 | 0.1129579E+00 | -0.1349692E+00 | -0.2201138E-01 |
| 50 | 2.489869 | -1.529115 | -0.750511 | 0.1291607E+00 | 0.4963780E+00 | 0.8516262E+00 | 0.4581610E+01 | 0.5453819E-01 | 0.1774884E+00 | -0.2308824E+00 | -0.5339394E-01 |
| 51 | 2.871545 | -0.336628 | -1.534835 | 0.2393623E+00 | 0.8780119E+00 | 0.3098775E+01 | 0.7242233E+01 | 0.3070805E-01 | 0.4112839E+00 | -0.6030649E+00 | -0.1917810E+00 |
| 52 | -3.197744 | 2.796563 | -0.373431 | 0.2252720E+00 | 0.8279645E+00 | 0.2704596E+01 | 0.6941398E+01 | 0.1732066E-01 | 0.3774620E+00 | -0.5479329E+00 | -0.1704709E+00 |
| 53 | -2.580937 | 2.614226 | 0.955477 | 0.2276335E+00 | 0.7981917E+00 | 0.2685360E+01 | 0.7326552E+01 | 0.2735093E-02 | 0.3766983E+00 | -0.5538487E+00 | -0.1771504E+00 |
| 54 | -1.405348 | 1.832310 | 0.348136 | 0.4225396E-01 | 0.1758563E+00 | 0.7191662E-01 | 0.2008634E+01 | 0.6795680E-01 | 0.4402734E-01 | -0.4409061E-01 | -0.6326568E-04 |
| 55 | -1.696067 | 2.801781 | -0.374393 | 0.1425134E+00 | 0.5385994E+00 | 0.1028549E+01 | 0.4974773E+01 | 0.6000938E-01 | 0.2014086E+00 | -0.2681674E+00 | -0.6675878E-01 |
| 56 | 1.242971 | 3.378775 | -0.085605 | 0.2414567E+00 | 0.8602106E+00 | 0.3078378E+01 | 0.7500216E+01 | 0.2090530E-01 | 0.4121920E+00 | -0.6093313E+00 | -0.1971393E+00 |
| 57 | 2.409969 | 0.422091 | -0.339881 | 0.1420351E+00 | 0.5844368E+00 | 0.1115351E+01 | 0.4558990E+01 | 0.8180759E-02 | 0.2084245E+00 | -0.2707399E+00 | -0.6231533E-01 |
| 58 | 3.572655 | -0.571199 | -0.199383 | 0.2418011E+00 | 0.8613478E+00 | 0.3087899E+01 | 0.7508127E+01 | 0.2135385E-01 | 0.4130208E+00 | -0.6107047E+00 | -0.1976839E+00 |
| 59 | 1.090132 | 2.708996 | -1.450053 | 0.2386517E+00 | 0.8771821E+00 | 0.3083865E+01 | 0.7213248E+01 | 0.3076109E-01 | 0.4098359E+00 | -0.6003762E+00 | -0.1905403E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 53 | 1 | 10 | 1.738445 | 1.738505 | 24 |
| 2 | 45 | 2 | 5 | 1.746831 | 1.746888 | 24 |
| 3 | 35 | 2 | 13 | 1.883760 | 1.884177 | 23 |
| 4 | 44 | 2 | 14 | 1.748568 | 1.748588 | 23 |
| 5 | 41 | 2 | 18 | 2.367311 | 2.368616 | 27 |
| 6 | 47 | 2 | 21 | 1.914890 | 1.915384 | 25 |
| 7 | 46 | 3 | 4 | 1.938715 | 1.939280 | 25 |
| 8 | 57 | 3 | 12 | 1.934391 | 1.934955 | 26 |
| 9 | 56 | 4 | 7 | 1.741913 | 1.741958 | 24 |
| 10 | 43 | 4 | 16 | 1.980379 | 1.981331 | 25 |
| 11 | 59 | 4 | 22 | 1.746246 | 1.746261 | 24 |
| 12 | 42 | 4 | 25 | 2.111258 | 2.112815 | 27 |
| 13 | 31 | 6 | 8 | 2.073114 | 2.074676 | 25 |
| 14 | 39 | 6 | 15 | 1.739623 | 1.739783 | 23 |
| 15 | 32 | 8 | 13 | 1.986221 | 1.986832 | 23 |
| 16 | 28 | 8 | 17 | 1.975727 | 1.976349 | 25 |
| 17 | 29 | 8 | 19 | 1.740908 | 1.740969 | 22 |
| 18 | 30 | 8 | 20 | 1.748015 | 1.748029 | 22 |
| 19 | 52 | 9 | 10 | 1.740484 | 1.740519 | 22 |
| 20 | 55 | 10 | 16 | 1.920450 | 1.921015 | 25 |
| 21 | 27 | 10 | 17 | 1.894077 | 1.894581 | 24 |
| 22 | 54 | 10 | 25 | 2.414155 | 2.415519 | 27 |
| 23 | 58 | 11 | 12 | 1.741350 | 1.741396 | 25 |
| 24 | 49 | 12 | 18 | 2.121636 | 2.123108 | 25 |
| 25 | 50 | 12 | 21 | 1.983662 | 1.984622 | 24 |
| 26 | 51 | 12 | 24 | 1.745086 | 1.745099 | 22 |
| 27 | 38 | 15 | 18 | 1.773184 | 1.773366 | 23 |
| 28 | 40 | 15 | 23 | 1.646730 | 1.646738 | 21 |
| 29 | 36 | 15 | 25 | 1.764530 | 1.764753 | 23 |
Timing
| Factor | |
|---|---|
| Cpu | 53683.69 |
| System | 367.10 |
| Elapsed | 54428.16 |
Report data
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