GENERAL INFO
| Title: | /PMoW P00Mo05W01O21-2H-iso-153 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/115148 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | H2Mo5O21W |
| 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: | -4 |
| 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 | 0.34 |
| System | 0.03 |
| Elapsed | 0.41 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.76 |
| System | 0.02 |
| Elapsed | 0.81 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.33 |
| System | 0.03 |
| Elapsed | 1.40 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.43 |
| System | 0.05 |
| Elapsed | 0.51 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -162.1755 | eV |
| Kinetic Energy | 227.3630 | eV |
| Coulomb (Steric+OrbInt) Energy | -95.7940 | eV |
| XC Energy | -191.2052 | eV |
| Solvation | -21.8692 | eV |
| Total Bonding Energy | -243.6809 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000045290 |
| Orthogonalized Fragments: | 0.00022641395610 |
| SCF: | 0.00012564346469 |
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 |
|---|---|---|---|
| -6.15608428 | -3.08927461 | -0.84416615 | 6.93928006 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -50.70453347 | -20.77793075 | -8.21846374 | -40.04367253 | 12.42798434 | 90.74820599 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.359798 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 46.615 | 38.413 | 136.410 | 221.439 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 74.332 | 76.110 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 111.593 | 117.555 | |
| G (kJ.mol-1 // kcal.mol-1) | -23466.9 // -5608.7 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| O | 4.160469 | -2.113681 | 0.574762 |
| O | -2.764365 | -0.045706 | 0.921258 |
| O | -0.057798 | 4.805336 | -0.015548 |
| O | -0.118168 | -5.225561 | -0.006808 |
| O | 1.963784 | -1.081507 | -1.555234 |
| O | -4.009339 | 2.244194 | -0.007539 |
| O | 1.587263 | 2.670527 | 0.787396 |
| O | 1.072438 | 3.000604 | -1.945761 |
| O | -2.216849 | -3.376508 | -0.408968 |
| O | 1.488490 | -2.933544 | 0.307584 |
| O | 3.486842 | 0.477375 | -0.271160 |
| O | -3.245322 | -2.449750 | 2.454256 |
| O | 4.091015 | 2.016932 | 2.183472 |
| O | 4.255631 | 3.260549 | -0.360084 |
| O | -1.671961 | 2.939600 | -1.410658 |
| O | 0.083183 | -3.188258 | -2.039805 |
| O | -4.339089 | -2.097635 | -0.157216 |
| O | -2.741557 | 0.373815 | -1.838126 |
| O | -0.827600 | -2.086878 | 1.040204 |
| O | 2.039547 | -0.582701 | 1.772880 |
| O | -0.798114 | 1.634399 | 0.477998 |
| Mo | 0.085945 | 3.132374 | -0.507534 |
| Mo | -0.285195 | -3.517715 | -0.345840 |
| Mo | -2.697162 | -1.891395 | 0.904885 |
| Mo | 3.353866 | 2.096062 | 0.592346 |
| Mo | 2.595545 | -1.370759 | 0.310337 |
| W | -2.501308 | 1.460038 | -0.475221 |
| H | 1.346930 | -1.807479 | -1.829221 |
| H | -4.157921 | -2.693726 | -0.913356 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 29 |
| 3,+1 | 3 |
| 3,-1 | 32 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 4.160469 | -2.113681 | 0.574762 | 0.3193755E+03 |
| 2 | -2.764365 | -0.045706 | 0.921258 | 0.3190285E+03 |
| 3 | -0.057798 | 4.805336 | -0.015548 | 0.3193903E+03 |
| 4 | -0.118168 | -5.225561 | -0.006808 | 0.3193834E+03 |
| 5 | 1.963784 | -1.081507 | -1.555234 | 0.3188201E+03 |
| 6 | -4.009339 | 2.244194 | -0.007539 | 0.3192527E+03 |
| 7 | 1.587263 | 2.670527 | 0.787396 | 0.3189849E+03 |
| 8 | 1.072438 | 3.000604 | -1.945761 | 0.3194071E+03 |
| 9 | -2.216849 | -3.376508 | -0.408968 | 0.3191069E+03 |
| 10 | 1.488490 | -2.933544 | 0.307584 | 0.3189865E+03 |
| 11 | 3.486842 | 0.477375 | -0.271160 | 0.3190594E+03 |
| 12 | -3.245322 | -2.449750 | 2.454256 | 0.3194193E+03 |
| 13 | 4.091015 | 2.016932 | 2.183472 | 0.3193404E+03 |
| 14 | 4.255631 | 3.260549 | -0.360084 | 0.3193420E+03 |
| 15 | -1.671961 | 2.939600 | -1.410658 | 0.3190348E+03 |
| 16 | 0.083183 | -3.188258 | -2.039805 | 0.3193548E+03 |
| 17 | -4.339089 | -2.097635 | -0.157216 | 0.3188226E+03 |
| 18 | -2.741557 | 0.373815 | -1.838126 | 0.3192768E+03 |
| 19 | -0.827600 | -2.086878 | 1.040204 | 0.3191867E+03 |
| 20 | 2.039547 | -0.582701 | 1.772880 | 0.3194045E+03 |
| 21 | -0.798114 | 1.634399 | 0.477998 | 0.3191051E+03 |
| 22 | 0.085945 | 3.132374 | -0.507534 | 0.1240648E+06 |
| 23 | -0.285195 | -3.517715 | -0.345840 | 0.1240650E+06 |
| 24 | -2.697162 | -1.891395 | 0.904885 | 0.1240650E+06 |
| 25 | 3.353866 | 2.096062 | 0.592346 | 0.1240652E+06 |
| 26 | 2.595545 | -1.370759 | 0.310337 | 0.1240648E+06 |
| 27 | -2.501308 | 1.460038 | -0.475221 | 0.4361415E+07 |
| 28 | 1.346930 | -1.807479 | -1.829221 | 0.4571158E+00 |
| 29 | -4.157921 | -2.693726 | -0.913356 | 0.4672770E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 30 | -1.148665 | 2.338059 | -0.472885 | 0.4646198E-01 | 0.1682649E+00 | 0.3520700E-01 | 0.2459135E+01 | -0.2459205E+01 | 0.4528524E-01 | -0.4850426E-01 | -0.3219013E-02 |
| 34 | 1.098723 | -2.401555 | -1.064443 | 0.1344494E-01 | 0.5554138E-01 | 0.2490908E-02 | 0.9431805E+00 | -0.1456834E+01 | 0.1143963E-01 | -0.8993910E-02 | 0.2445717E-02 |
| 40 | -1.443178 | -2.766838 | 0.274472 | 0.4648596E-01 | 0.1856374E+00 | 0.4617352E-01 | 0.2230920E+01 | -0.3381027E+01 | 0.4819549E-01 | -0.4998163E-01 | -0.1786144E-02 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 31 | -3.316064 | 1.884022 | -0.220774 | 0.2287409E+00 | 0.8405709E+00 | 0.2799509E+01 | 0.7013670E+01 | 0.2732196E-01 | 0.3857404E+00 | -0.5613381E+00 | -0.1755977E+00 |
| 32 | -2.053649 | 2.245023 | -0.965236 | 0.1476342E+00 | 0.5553194E+00 | 0.1119475E+01 | 0.5117390E+01 | 0.7679067E-01 | 0.2109610E+00 | -0.2830921E+00 | -0.7213113E-01 |
| 33 | -0.840900 | 3.019555 | -0.973597 | 0.1235903E+00 | 0.4588372E+00 | 0.7366497E+00 | 0.4605342E+01 | 0.8074365E-01 | 0.1645188E+00 | -0.2143283E+00 | -0.4980949E-01 |
| 35 | 0.896061 | -2.286658 | -1.861357 | 0.2966719E-01 | 0.9447372E-01 | 0.3393511E-01 | 0.2073781E+01 | 0.4877829E-01 | 0.2390886E-01 | -0.2419929E-01 | -0.2904315E-03 |
| 36 | -2.630282 | 0.871904 | -1.211945 | 0.2309364E+00 | 0.8464780E+00 | 0.2852712E+01 | 0.7076496E+01 | 0.2711506E-01 | 0.3906671E+00 | -0.5697147E+00 | -0.1790476E+00 |
| 37 | -0.384287 | 2.344380 | 0.006018 | 0.1220952E+00 | 0.4282696E+00 | 0.6727277E+00 | 0.4834965E+01 | 0.8166305E-01 | 0.1576561E+00 | -0.2082448E+00 | -0.5058873E-01 |
| 38 | -1.596769 | 1.556209 | 0.029266 | 0.1420400E+00 | 0.5135291E+00 | 0.9745871E+00 | 0.5188787E+01 | 0.8822917E-01 | 0.1966129E+00 | -0.2648435E+00 | -0.6823062E-01 |
| 39 | -1.302309 | -3.430003 | -0.365257 | 0.1414303E+00 | 0.4994890E+00 | 0.9627408E+00 | 0.5296528E+01 | 0.9392368E-01 | 0.1934797E+00 | -0.2620872E+00 | -0.6860747E-01 |
| 41 | -0.569780 | -2.768884 | 0.376923 | 0.1031083E+00 | 0.3716128E+00 | 0.4761378E+00 | 0.4204152E+01 | 0.8079268E-01 | 0.1270320E+00 | -0.1611608E+00 | -0.3412879E-01 |
| 42 | 0.008230 | 4.027060 | -0.242869 | 0.2211299E+00 | 0.7933738E+00 | 0.2559186E+01 | 0.7023405E+01 | 0.3030403E-01 | 0.3644034E+00 | -0.5304633E+00 | -0.1660599E+00 |
| 43 | 0.880380 | 2.884356 | 0.161055 | 0.1046972E+00 | 0.4236259E+00 | 0.5612587E+00 | 0.3783169E+01 | 0.2465272E-01 | 0.1373813E+00 | -0.1688562E+00 | -0.3147486E-01 |
| 44 | 3.052394 | -0.401767 | 0.014374 | 0.8328214E-01 | 0.3273387E+00 | 0.3280900E+00 | 0.3343507E+01 | 0.3445314E-01 | 0.1001589E+00 | -0.1184832E+00 | -0.1832425E-01 |
| 45 | -3.545047 | -2.016927 | 0.327547 | 0.1304118E+00 | 0.4739972E+00 | 0.8261153E+00 | 0.4875650E+01 | 0.1330049E+00 | 0.1752930E+00 | -0.2320868E+00 | -0.5679374E-01 |
| 46 | -2.631948 | 0.659441 | 0.251662 | 0.1013637E+00 | 0.4136896E+00 | 0.5332874E+00 | 0.3670650E+01 | 0.2820855E-01 | 0.1322195E+00 | -0.1610166E+00 | -0.2879711E-01 |
| 47 | -0.196314 | -4.431140 | -0.162671 | 0.2213708E+00 | 0.7889111E+00 | 0.2552410E+01 | 0.7075967E+01 | 0.2674855E-01 | 0.3640814E+00 | -0.5309350E+00 | -0.1668536E+00 |
| 48 | -0.087358 | -3.338949 | -1.250107 | 0.2131661E+00 | 0.7647581E+00 | 0.2365249E+01 | 0.6854137E+01 | 0.2248683E-01 | 0.3458662E+00 | -0.5005429E+00 | -0.1546767E+00 |
| 49 | 1.995664 | -2.184499 | 0.296249 | 0.1412410E+00 | 0.5733279E+00 | 0.1078367E+01 | 0.4604100E+01 | 0.3297261E-01 | 0.2055404E+00 | -0.2677489E+00 | -0.6220847E-01 |
| 50 | 1.488653 | -1.643266 | -1.763819 | 0.3265041E+00 | -0.1619412E+01 | 0.5784953E+01 | -0.6587747E+01 | 0.7424027E-02 | 0.1746095E+00 | -0.7540721E+00 | -0.5794625E+00 |
| 51 | -2.728407 | -0.911820 | 0.894002 | 0.1680243E+00 | 0.6746375E+00 | 0.1544533E+01 | 0.5225924E+01 | 0.5178770E-01 | 0.2593397E+00 | -0.3500201E+00 | -0.9068038E-01 |
| 52 | -1.707891 | -2.009950 | 0.960664 | 0.1609307E+00 | 0.5590649E+00 | 0.1263689E+01 | 0.5868799E+01 | 0.9069895E-01 | 0.2298875E+00 | -0.3200087E+00 | -0.9012124E-01 |
| 53 | 0.641999 | -3.192011 | -0.002645 | 0.1211125E+00 | 0.4889060E+00 | 0.7658133E+00 | 0.4178653E+01 | 0.5516449E-02 | 0.1666080E+00 | -0.2109896E+00 | -0.4438153E-01 |
| 54 | 3.416612 | 1.230079 | 0.146683 | 0.1737085E+00 | 0.6594558E+00 | 0.1579260E+01 | 0.5651054E+01 | 0.5394568E-01 | 0.2651851E+00 | -0.3655063E+00 | -0.1003212E+00 |
| 55 | -4.197695 | -2.558256 | -0.741406 | 0.3362334E+00 | -0.1719246E+01 | 0.6360925E+01 | -0.6516434E+01 | 0.8411933E-02 | 0.1802653E+00 | -0.7903421E+00 | -0.6100768E+00 |
| 56 | -2.990444 | -2.192128 | 1.734081 | 0.2292245E+00 | 0.7879857E+00 | 0.2677096E+01 | 0.7508096E+01 | 0.7847685E-02 | 0.3778423E+00 | -0.5586882E+00 | -0.1808459E+00 |
| 57 | 2.417218 | 2.400730 | 0.679939 | 0.1591396E+00 | 0.6323974E+00 | 0.1356366E+01 | 0.5092370E+01 | 0.4029845E-01 | 0.2395830E+00 | -0.3210666E+00 | -0.8148362E-01 |
| 58 | -2.443642 | -2.663392 | 0.212065 | 0.1109381E+00 | 0.3804017E+00 | 0.5353684E+00 | 0.4639865E+01 | 0.7956097E-01 | 0.1369425E+00 | -0.1787845E+00 | -0.4184205E-01 |
| 59 | 3.433337 | -1.766579 | 0.450695 | 0.2195039E+00 | 0.7845428E+00 | 0.2510211E+01 | 0.7015635E+01 | 0.2824873E-01 | 0.3600932E+00 | -0.5240507E+00 | -0.1639575E+00 |
| 60 | 3.749402 | 2.053896 | 1.442415 | 0.2176039E+00 | 0.7751551E+00 | 0.2449837E+01 | 0.6998458E+01 | 0.4272345E-02 | 0.3552296E+00 | -0.5166705E+00 | -0.1614408E+00 |
| 61 | 3.836613 | 2.719128 | 0.084575 | 0.2182059E+00 | 0.7777568E+00 | 0.2466192E+01 | 0.7007240E+01 | 0.5224593E-02 | 0.3567065E+00 | -0.5189738E+00 | -0.1622673E+00 |
| 62 | 2.250607 | -1.235587 | -0.666680 | 0.1244184E+00 | 0.4369507E+00 | 0.7164458E+00 | 0.4890146E+01 | 0.1463077E+00 | 0.1618565E+00 | -0.2144753E+00 | -0.5261881E-01 |
| 63 | 2.297586 | -0.945589 | 1.090629 | 0.2201816E+00 | 0.7939224E+00 | 0.2544200E+01 | 0.6968459E+01 | 0.2992864E-01 | 0.3628377E+00 | -0.5271949E+00 | -0.1643571E+00 |
| 64 | 0.613616 | 3.059231 | -1.276913 | 0.2214937E+00 | 0.8027715E+00 | 0.2591255E+01 | 0.6960228E+01 | 0.3170512E-01 | 0.3666066E+00 | -0.5325204E+00 | -0.1659137E+00 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 59 | 1 | 10 | 1.752382 | 1.752432 | 21 |
| 2 | 42 | 2 | 5 | 1.749719 | 1.749743 | 20 |
| 3 | 43 | 2 | 13 | 2.035707 | 2.036112 | 24 |
| 4 | 64 | 2 | 14 | 1.749009 | 1.749055 | 21 |
| 5 | 33 | 2 | 21 | 1.985706 | 1.986130 | 24 |
| 6 | 37 | 2 | 27 | 1.999190 | 1.999354 | 23 |
| 7 | 51 | 3 | 6 | 1.846985 | 1.847547 | 22 |
| 8 | 46 | 3 | 12 | 2.070414 | 2.070689 | 25 |
| 9 | 47 | 4 | 7 | 1.749165 | 1.749185 | 20 |
| 10 | 39 | 4 | 15 | 1.937836 | 1.938375 | 23 |
| 11 | 53 | 4 | 16 | 1.978428 | 1.979153 | 23 |
| 12 | 48 | 4 | 22 | 1.764585 | 1.764625 | 21 |
| 13 | 41 | 4 | 25 | 2.064611 | 2.064736 | 25 |
| 14 | 58 | 6 | 15 | 2.040213 | 2.040383 | 24 |
| 15 | 56 | 6 | 18 | 1.735739 | 1.735754 | 21 |
| 16 | 45 | 6 | 23 | 1.966346 | 1.967742 | 23 |
| 17 | 52 | 6 | 25 | 1.884618 | 1.885344 | 23 |
| 18 | 57 | 8 | 13 | 1.867870 | 1.868257 | 23 |
| 19 | 54 | 8 | 17 | 1.839422 | 1.839872 | 22 |
| 20 | 60 | 8 | 19 | 1.755373 | 1.755414 | 21 |
| 21 | 61 | 8 | 20 | 1.753948 | 1.753990 | 21 |
| 22 | 62 | 9 | 10 | 1.990765 | 1.991567 | 23 |
| 23 | 50 | 9 | 28 | 0.991268 | 0.991408 | 17 |
| 24 | 49 | 10 | 16 | 1.915170 | 1.915937 | 23 |
| 25 | 44 | 10 | 17 | 2.132639 | 2.132974 | 25 |
| 26 | 63 | 10 | 26 | 1.751914 | 1.752006 | 21 |
| 27 | 31 | 11 | 12 | 1.762891 | 1.762902 | 22 |
| 28 | 32 | 12 | 21 | 1.936998 | 1.937167 | 23 |
| 29 | 36 | 12 | 24 | 1.759292 | 1.759301 | 21 |
| 30 | 38 | 12 | 27 | 1.959566 | 1.959636 | 23 |
| 31 | 35 | 22 | 28 | 1.883600 | 1.888862 | 26 |
| 32 | 55 | 23 | 29 | 0.979741 | 0.979811 | 16 |
Timing
| Factor | |
|---|---|
| Cpu | 12131.85 |
| System | 391.47 |
| Elapsed | 12917.68 |
Report data
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