GENERAL INFO

Title: /PMoW P01Mo04W01O19-1H-iso-24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115082
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo4O19PW
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

ATOM INFO

Atomic coordinates [Å] (optimized)

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 0.36
System 0.00
Elapsed 0.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.59
System 0.02
Elapsed 0.66

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 1.34
System 0.02
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -165.7890 eV
Kinetic Energy 196.3336 eV
Coulomb (Steric+OrbInt) Energy -67.9344 eV
XC Energy -170.5973 eV
Solvation -5.7727 eV
Total Bonding Energy -213.7598 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000039407
Orthogonalized Fragments: 0.00029157888238
SCF: 0.00013353009801

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
2.18317034 -1.51159450 2.48379325 3.63598399

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.33611132 2.84882897 6.88166301 -11.46455712 1.15951859 37.80066844

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.076157 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.305 37.395 112.213 195.914
Internal Energy (kcal.mol-1): 0.889 0.889 64.810 66.588
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 96.330 102.292
G (kJ.mol-1 // kcal.mol-1) -20588 // -4920.6

QTAIM

Geometry in the CP search

Atom x y z
O -2.935674 2.641793 1.436221
O 2.792336 1.424748 -0.314006
O 1.185253 -3.962673 -0.033032
O -1.462224 0.114259 1.217934
O 1.454379 3.943447 -0.605444
O -3.643342 3.007299 -1.197088
O 3.111570 -0.692449 1.764759
O -1.058020 -2.329011 -0.042205
O 0.412579 -2.764793 -2.439055
O -0.917043 2.294502 -0.766939
O -3.445162 0.277480 -0.417258
O 0.764317 -0.429589 0.007257
O -3.502620 -1.983158 1.582903
O -3.605337 -2.361445 -1.129981
O 2.615326 -1.764483 -0.985532
O 1.151078 1.868170 -2.433543
O 0.555682 -0.593460 2.590081
O 5.018917 -0.382786 -0.254575
O 0.615370 1.652140 1.293334
Mo 0.731657 -2.463798 -0.767728
Mo -2.766954 -1.474996 0.103863
Mo -2.678749 2.010822 -0.156846
Mo 3.315500 -0.353626 0.048269
W 1.050823 2.263803 -0.737049
P 0.065182 0.198975 1.296259
H 1.559257 -0.681769 2.512902

Total CPs

Type CP Number
3,-3 26
3,-1 31
3,+1 6

CP type: (3,-3) Atom

CP # x y z rho
1 -2.935674 2.641793 1.436221 0.3194577E+03
2 2.792336 1.424748 -0.314006 0.3189435E+03
3 1.185253 -3.962673 -0.033032 0.3194914E+03
4 -1.462224 0.114259 1.217934 0.3188657E+03
5 1.454379 3.943447 -0.605444 0.3193684E+03
6 -3.643342 3.007299 -1.197088 0.3194506E+03
7 3.111570 -0.692449 1.764759 0.3193362E+03
8 -1.058020 -2.329011 -0.042205 0.3189135E+03
9 0.412579 -2.764793 -2.439055 0.3194985E+03
10 -0.917043 2.294502 -0.766939 0.3188548E+03
11 -3.445162 0.277480 -0.417258 0.3190062E+03
12 0.764317 -0.429589 0.007257 0.3188418E+03
13 -3.502620 -1.983158 1.582903 0.3194808E+03
14 -3.605337 -2.361445 -1.129981 0.3194638E+03
15 2.615326 -1.764483 -0.985532 0.3190655E+03
16 1.151078 1.868170 -2.433543 0.3193326E+03
17 0.555682 -0.593460 2.590081 0.3187282E+03
18 5.018917 -0.382786 -0.254575 0.3194644E+03
19 0.615370 1.652140 1.293334 0.3188984E+03
20 0.731657 -2.463798 -0.767728 0.1240647E+06
21 -2.766954 -1.474996 0.103863 0.1240648E+06
22 -2.678749 2.010822 -0.156846 0.1240649E+06
23 3.315500 -0.353626 0.048269 0.1240651E+06
24 1.050823 2.263803 -0.737049 0.4361415E+07
25 0.065182 0.198975 1.296259 0.2439630E+04
26 1.559257 -0.681769 2.512902 0.4235943E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
27 -3.195557 2.544694 -0.711996 0.2297404E+00 0.8196834E+00 0.2761374E+01 0.7244849E+01 0.1399208E-01 0.3840507E+00 -0.5631805E+00 -0.1791298E+00
30 -0.212233 -2.375405 -0.387946 0.1315412E+00 0.5528335E+00 0.9513967E+00 0.4240873E+01 0.2390952E-01 0.1898263E+00 -0.2414441E+00 -0.5161789E-01
31 1.103999 2.046396 -1.654558 0.2396524E+00 0.8898430E+00 0.3128922E+01 0.7160379E+01 0.2846614E-01 0.4137911E+00 -0.6051214E+00 -0.1913303E+00
32 0.813105 1.916792 0.315216 0.8386003E-01 0.3240130E+00 0.3178577E+00 0.3416980E+01 0.4691203E-02 0.1001332E+00 -0.1192632E+00 -0.1913000E-01
33 0.006824 2.272087 -0.736435 0.1286562E+00 0.5390649E+00 0.9202407E+00 0.4191377E+01 0.2061758E-01 0.1839868E+00 -0.2332074E+00 -0.4922060E-01
34 1.270135 3.174921 -0.667791 0.2473628E+00 0.8799263E+00 0.3242307E+01 0.7633510E+01 0.1505513E-01 0.4265263E+00 -0.6330710E+00 -0.2065447E+00
35 0.287866 0.787474 1.290835 0.2058316E+00 0.7308439E+00 0.2349492E+01 0.6765635E+01 0.4651459E-01 0.3278333E+00 -0.4729555E+00 -0.1451223E+00
36 3.021779 0.580466 -0.145388 0.1510071E+00 0.6008693E+00 0.1213952E+01 0.4910913E+01 0.4561855E-01 0.2230956E+00 -0.2959739E+00 -0.7287827E-01
37 1.961242 1.799964 -0.502817 0.1279592E+00 0.5122455E+00 0.8685691E+00 0.4371069E+01 0.1043686E-01 0.1786685E+00 -0.2292755E+00 -0.5060707E-01
38 2.003854 -0.391981 0.043598 0.3212432E-01 0.1291695E+00 0.3484193E-01 0.1731848E+01 0.1742756E+00 0.3084917E-01 -0.2940596E-01 0.1443210E-02
39 4.226760 -0.369450 -0.112932 0.2315732E+00 0.8291849E+00 0.2815098E+01 0.7257307E+01 0.8786135E-02 0.3889329E+00 -0.5705695E+00 -0.1816367E+00
41 -2.036371 1.028307 0.525805 0.2585229E-01 0.1012163E+00 0.2065686E-01 0.1538843E+01 0.2161281E+00 0.2335922E-01 -0.2141436E-01 0.1944861E-02
42 0.731388 -1.414784 -0.343137 0.7510822E-01 0.2974770E+00 0.2566108E+00 0.3097221E+01 0.5011329E-01 0.8796917E-01 -0.1015691E+00 -0.1359992E-01
43 2.059267 -0.673346 2.223069 0.4219472E-01 0.1192620E+00 0.7453692E-01 0.2954891E+01 0.3228127E-01 0.3456058E-01 -0.3930567E-01 -0.4745089E-02
44 0.341909 -0.067727 0.780839 0.1866257E+00 0.5718583E+00 0.1653079E+01 0.7344190E+01 0.3027327E-01 0.2703029E+00 -0.3976412E+00 -0.1273383E+00
45 -0.555116 0.157969 1.260550 0.2140893E+00 0.8379621E+00 0.2820595E+01 0.6300581E+01 0.1319577E-01 0.3596457E+00 -0.5098008E+00 -0.1501551E+00
46 1.713827 -2.075652 -0.862680 0.1112816E+00 0.4243791E+00 0.6033091E+00 0.4180530E+01 0.4251846E-01 0.1446519E+00 -0.1832091E+00 -0.3855715E-01
48 -3.070358 1.088906 -0.280935 0.1432043E+00 0.5581115E+00 0.1067878E+01 0.4839706E+01 0.3489565E-01 0.2055642E+00 -0.2716006E+00 -0.6603636E-01
49 -3.214874 -1.947799 -0.556859 0.2284838E+00 0.8484287E+00 0.2817468E+01 0.6935698E+01 0.2117157E-01 0.3865900E+00 -0.5610728E+00 -0.1744828E+00
50 -3.162446 -1.748068 0.896149 0.2337060E+00 0.8077945E+00 0.2813389E+01 0.7564185E+01 0.9540851E-03 0.3892286E+00 -0.5765085E+00 -0.1872799E+00
51 -2.059694 -0.664283 0.667697 0.5033636E-01 0.2075515E+00 0.1093416E+00 0.2278367E+01 0.1055724E-01 0.5429519E-01 -0.5670250E-01 -0.2407309E-02
52 -3.106878 -0.541913 -0.159459 0.1307568E+00 0.5077131E+00 0.8774379E+00 0.4571953E+01 0.4125692E-01 0.1813372E+00 -0.2357461E+00 -0.5440892E-01
54 0.279054 -0.119444 1.810965 0.1900285E+00 0.5475631E+00 0.1692650E+01 0.7904543E+01 0.9633693E-01 0.2716037E+00 -0.4063165E+00 -0.1347129E+00
55 3.202205 -0.534344 0.964923 0.2140201E+00 0.7689923E+00 0.2382667E+01 0.6861969E+01 0.1752402E-01 0.3480321E+00 -0.5038161E+00 -0.1557840E+00
57 -1.742247 2.156270 -0.465715 0.1485334E+00 0.6272156E+00 0.1236187E+01 0.4576886E+01 0.2109625E-01 0.2241482E+00 -0.2914925E+00 -0.6734429E-01
58 2.930456 -1.097220 -0.490751 0.1559616E+00 0.5893636E+00 0.1250999E+01 0.5283552E+01 0.4950488E-01 0.2279745E+00 -0.3086081E+00 -0.8063359E-01
59 0.975604 -3.266291 -0.372935 0.2325970E+00 0.8275178E+00 0.2848299E+01 0.7325591E+01 0.3135321E-01 0.3905053E+00 -0.5741312E+00 -0.1836259E+00
60 -1.857632 -1.909944 0.018722 0.1389919E+00 0.5725661E+00 0.1053283E+01 0.4488520E+01 0.8799121E-02 0.2025100E+00 -0.2618784E+00 -0.5936843E-01
61 -2.816922 2.349211 0.696789 0.2310770E+00 0.8125360E+00 0.2787539E+01 0.7379582E+01 0.2022815E-02 0.3852633E+00 -0.5673927E+00 -0.1821293E+00
62 0.560991 -2.625121 -1.664154 0.2338303E+00 0.8223161E+00 0.2855379E+01 0.7437193E+01 0.2580956E-01 0.3918745E+00 -0.5781700E+00 -0.1862955E+00
63 1.338027 -0.659624 2.526305 0.3048306E+00 -0.1562340E+01 0.5245436E+01 -0.6089781E+01 0.8670341E-02 0.1360396E+00 -0.6626642E+00 -0.5266247E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
28 -0.800368 1.255917 0.311370 0.1219716E-01 0.4930642E-01 0.2370229E-02 0.9032495E+00 -0.1778037E+01 0.1007340E-01 -0.7820201E-02 0.2253202E-02
29 -0.647855 -1.026532 0.457018 0.1365310E-01 0.6081156E-01 0.3134883E-02 0.8837833E+00 -0.1517354E+01 0.1237460E-01 -0.9546318E-02 0.2828287E-02
40 1.664509 -0.463640 1.313205 0.1213583E-01 0.5075440E-01 0.2067988E-02 0.8701386E+00 -0.1454389E+01 0.1029921E-01 -0.7909813E-02 0.2389393E-02
47 1.954418 -0.807596 -0.242764 0.2785140E-01 0.1128147E+00 0.1438716E-01 0.1563121E+01 -0.2172557E+01 0.2615008E-01 -0.2409648E-01 0.2053599E-02
53 1.448304 0.765710 -0.227932 0.1820925E-01 0.6505529E-01 0.4746362E-02 0.1335009E+01 -0.2282127E+01 0.1446127E-01 -0.1265872E-01 0.1802551E-02
56 -2.308227 0.658226 0.376033 0.2310052E-01 0.9006239E-01 0.9423657E-02 0.1433637E+01 -0.2284091E+01 0.2039026E-01 -0.1826493E-01 0.2125333E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 61 1 10 1.732627 1.732674 21
2 59 2 5 1.729785 1.729827 22
3 30 2 13 1.935845 1.936327 23
4 62 2 14 1.727930 1.727976 21
5 42 2 18 2.177079 2.178382 25
6 46 2 21 2.021061 2.022143 24
7 37 3 4 1.978850 1.979680 23
8 36 3 12 1.888798 1.889271 23
9 34 4 7 1.732450 1.732537 21
10 33 4 16 1.968332 1.968820 25
11 31 4 22 1.744898 1.744927 21
12 32 4 25 2.164764 2.166097 25
13 51 6 8 2.338634 2.340517 27
14 41 6 10 2.639490 2.640918 29
15 45 6 15 1.531757 1.531922 19
16 60 8 13 1.916020 1.916577 23
17 52 8 17 1.950053 1.950838 23
18 50 8 19 1.728292 1.728372 21
19 49 8 20 1.735237 1.735249 21
20 27 9 10 1.733641 1.733686 21
21 57 10 16 1.885815 1.886182 23
22 48 10 17 1.913029 1.913651 24
23 55 11 12 1.761456 1.761548 21
24 43 11 26 1.723226 1.734008 23
25 38 12 18 2.552643 2.553458 29
26 58 12 21 1.884012 1.884446 23
27 39 12 24 1.730374 1.730397 21
28 44 15 18 1.595433 1.595460 19
29 54 15 23 1.594528 1.595083 21
30 35 15 25 1.553835 1.553937 19
31 63 23 26 1.010405 1.010642 20

Timing

Factor
Cpu 10839.15
System 442.33
Elapsed 11651.36


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