GENERAL INFO

Title: /PMoW P01Mo02W03O19-1H-iso-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115111
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo2O19PW3
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 0.35
System 0.02
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.59
System 0.03
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.03
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.03
Elapsed 1.41

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 -177.6523 eV
Kinetic Energy 195.2883 eV
Coulomb (Steric+OrbInt) Energy -48.0478 eV
XC Energy -180.4637 eV
Solvation -5.7996 eV
Total Bonding Energy -216.6751 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000034867
Orthogonalized Fragments: 0.00029659365347
SCF: 0.00018222135228

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
0.94432499 0.09308203 2.60918538 2.77637575

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.46733697 4.45105274 6.29811922 -11.94662145 -0.38644959 38.41395843

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.077113 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.821 37.840 113.369 198.030
Internal Energy (kcal.mol-1): 0.889 0.889 64.904 66.682
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 96.165 102.127
G (kJ.mol-1 // kcal.mol-1) -20871.5 // -4988.4

QTAIM

Geometry in the CP search

Atom x y z
O -2.922995 2.645612 1.434886
O 2.789810 1.386534 -0.331453
O 1.104690 -3.994122 -0.070074
O -1.450680 0.119712 1.206245
O 1.481777 3.937423 -0.647462
O -3.631525 3.023880 -1.192560
O 3.094464 -0.665262 1.819649
O -1.079581 -2.299472 -0.158799
O 0.475577 -2.725318 -2.484722
O -0.905717 2.304483 -0.771013
O -3.446616 0.289340 -0.424338
O 0.790529 -0.476334 0.050572
O -3.453978 -1.970907 1.585711
O -3.696727 -2.364302 -1.108507
O 2.624198 -1.815293 -0.912675
O 1.147821 1.835776 -2.441710
O 0.553562 -0.554850 2.626933
O 5.013583 -0.404144 -0.199513
O 0.634791 1.648597 1.270008
W 0.732988 -2.457169 -0.789333
W 1.054597 2.262995 -0.753649
W 3.301596 -0.369478 0.090493
Mo -2.789991 -1.473619 0.070164
Mo -2.669025 2.020179 -0.159513
P 0.070354 0.202100 1.313385
H 1.560597 -0.646961 2.550772

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 -2.922995 2.645612 1.434886 0.3194644E+03
2 2.789810 1.386534 -0.331453 0.3188700E+03
3 1.104690 -3.994122 -0.070074 0.3193581E+03
4 -1.450680 0.119712 1.206245 0.3188716E+03
5 1.481777 3.937423 -0.647462 0.3193745E+03
6 -3.631525 3.023880 -1.192560 0.3194572E+03
7 3.094464 -0.665262 1.819649 0.3192197E+03
8 -1.079581 -2.299472 -0.158799 0.3188295E+03
9 0.475577 -2.725318 -2.484722 0.3193637E+03
10 -0.905717 2.304483 -0.771013 0.3188499E+03
11 -3.446616 0.289340 -0.424338 0.3190026E+03
12 0.790529 -0.476334 0.050572 0.3187902E+03
13 -3.453978 -1.970907 1.585711 0.3194840E+03
14 -3.696727 -2.364302 -1.108507 0.3194679E+03
15 2.624198 -1.815293 -0.912675 0.3189333E+03
16 1.147821 1.835776 -2.441710 0.3193384E+03
17 0.553562 -0.554850 2.626933 0.3187289E+03
18 5.013583 -0.404144 -0.199513 0.3193372E+03
19 0.634791 1.648597 1.270008 0.3188896E+03
20 0.732988 -2.457169 -0.789333 0.4361415E+07
21 1.054597 2.262995 -0.753649 0.4361415E+07
22 3.301596 -0.369478 0.090493 0.4361416E+07
23 -2.789991 -1.473619 0.070164 0.1240648E+06
24 -2.669025 2.020179 -0.159513 0.1240649E+06
25 0.070354 0.202100 1.313385 0.2439627E+04
26 1.560597 -0.646961 2.550772 0.4194689E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
27 -1.731899 2.165855 -0.469330 0.1475860E+00 0.6252173E+00 0.1223823E+01 0.4542803E+01 0.2155565E-01 0.2225462E+00 -0.2887880E+00 -0.6624186E-01
30 0.745442 -1.428752 -0.329421 0.8330217E-01 0.3381637E+00 0.3321110E+00 0.3237775E+01 0.6205952E-01 0.1019814E+00 -0.1194218E+00 -0.1744044E-01
31 0.354888 -0.083889 0.808633 0.1822658E+00 0.5425451E+00 0.1527819E+01 0.7441936E+01 0.2662556E-01 0.2586569E+00 -0.3816776E+00 -0.1230207E+00
32 0.281173 -0.102488 1.836320 0.1915421E+00 0.5577197E+00 0.1738133E+01 0.7863892E+01 0.9678495E-01 0.2756969E+00 -0.4119639E+00 -0.1362670E+00
33 -0.547812 0.162425 1.265804 0.2161646E+00 0.8631845E+00 0.2924872E+01 0.6215611E+01 0.1539140E-01 0.3674149E+00 -0.5190336E+00 -0.1516187E+00
35 1.960291 1.780124 -0.519019 0.1241409E+00 0.5012939E+00 0.8193950E+00 0.4246642E+01 0.1323712E-01 0.1722497E+00 -0.2191758E+00 -0.4692617E-01
36 4.228449 -0.388446 -0.065321 0.2442747E+00 0.8887856E+00 0.3196358E+01 0.7400827E+01 0.1129892E-01 0.4222038E+00 -0.6222112E+00 -0.2000074E+00
37 -3.184761 2.557970 -0.710880 0.2305068E+00 0.8221494E+00 0.2781632E+01 0.7263321E+01 0.1412909E-01 0.3858389E+00 -0.5661404E+00 -0.1803015E+00
38 -0.230770 -2.357898 -0.454255 0.1427764E+00 0.6077782E+00 0.1169213E+01 0.4422102E+01 0.2192605E-01 0.2132821E+00 -0.2746196E+00 -0.6133752E-01
39 1.104188 2.028432 -1.666691 0.2404046E+00 0.8907827E+00 0.3144837E+01 0.7190284E+01 0.3066303E-01 0.4153380E+00 -0.6079803E+00 -0.1926423E+00
40 0.824692 1.913993 0.295557 0.8537944E-01 0.3313292E+00 0.3327530E+00 0.3443042E+01 0.6607170E-02 0.1027540E+00 -0.1226758E+00 -0.1992174E-01
41 1.286713 3.171546 -0.698229 0.2481654E+00 0.8795559E+00 0.3254824E+01 0.7678066E+01 0.1595730E-01 0.4279797E+00 -0.6360704E+00 -0.2080907E+00
43 2.050607 -0.641835 2.270367 0.4495117E-01 0.1227091E+00 0.8438765E-01 0.3191326E+01 0.3272123E-01 0.3676839E-01 -0.4285950E-01 -0.6091109E-02
44 2.005381 -0.420703 0.086982 0.3686087E-01 0.1425142E+00 0.4488659E-01 0.1974078E+01 0.1308059E+00 0.3547462E-01 -0.3532070E-01 0.1539278E-03
46 1.726497 -2.097537 -0.836879 0.1229734E+00 0.4797357E+00 0.7752829E+00 0.4368136E+01 0.4261332E-01 0.1672706E+00 -0.2146072E+00 -0.4733664E-01
47 3.185753 -0.528876 1.024587 0.2259098E+00 0.8235170E+00 0.2713623E+01 0.7011844E+01 0.2134260E-01 0.3778517E+00 -0.5498242E+00 -0.1719725E+00
48 -3.119046 -0.535387 -0.179289 0.1321714E+00 0.5147840E+00 0.9009762E+00 0.4590750E+01 0.3916942E-01 0.1842659E+00 -0.2398357E+00 -0.5556987E-01
50 -3.066368 1.099570 -0.286111 0.1420110E+00 0.5549552E+00 0.1050962E+01 0.4799823E+01 0.3279555E-01 0.2034795E+00 -0.2682202E+00 -0.6474069E-01
51 0.014148 2.277069 -0.746512 0.1310802E+00 0.5489960E+00 0.9587143E+00 0.4245599E+01 0.2066130E-01 0.1886167E+00 -0.2399844E+00 -0.5136770E-01
52 2.925390 -1.137909 -0.438179 0.1645686E+00 0.6347748E+00 0.1444592E+01 0.5365025E+01 0.5130909E-01 0.2476951E+00 -0.3366964E+00 -0.8900137E-01
53 3.012309 0.563243 -0.135761 0.1652831E+00 0.6640814E+00 0.1506464E+01 0.5165423E+01 0.4528909E-01 0.2536078E+00 -0.3411952E+00 -0.8758744E-01
54 -2.024026 1.037229 0.519881 0.2584161E-01 0.1011346E+00 0.2074204E-01 0.1539027E+01 0.1971749E+00 0.2334113E-01 -0.2139862E-01 0.1942515E-02
55 1.338918 -0.624112 2.563793 0.3011439E+00 -0.1533744E+01 0.5110387E+01 -0.6078790E+01 0.8193312E-02 0.1328471E+00 -0.6491302E+00 -0.5162830E+00
56 -3.274907 -1.949006 -0.560650 0.2295623E+00 0.8483448E+00 0.2834543E+01 0.6991040E+01 0.2026718E-01 0.3885080E+00 -0.5649297E+00 -0.1764218E+00
57 -3.147052 -1.740684 0.882176 0.2340717E+00 0.8096215E+00 0.2826137E+01 0.7566808E+01 0.1388200E-02 0.3901974E+00 -0.5779893E+00 -0.1877920E+00
58 0.934954 -3.290437 -0.398981 0.2446348E+00 0.8797687E+00 0.3197383E+01 0.7495056E+01 0.2919110E-01 0.4213746E+00 -0.6228071E+00 -0.2014324E+00
59 0.593767 -2.603155 -1.709403 0.2455919E+00 0.8757893E+00 0.3201389E+01 0.7578272E+01 0.2558257E-01 0.4225053E+00 -0.6260632E+00 -0.2035579E+00
60 -2.065109 -0.661370 0.644807 0.4639928E-01 0.1916922E+00 0.9103924E-01 0.2153744E+01 0.1153558E-01 0.4915104E-01 -0.5037902E-01 -0.1227980E-02
61 0.299279 0.787693 1.290502 0.2058551E+00 0.7328233E+00 0.2358460E+01 0.6748648E+01 0.4526938E-01 0.3282025E+00 -0.4731992E+00 -0.1449967E+00
62 -1.881114 -1.894982 -0.056384 0.1389163E+00 0.5846113E+00 0.1074805E+01 0.4392058E+01 0.9806865E-02 0.2044205E+00 -0.2626882E+00 -0.5826767E-01
63 -2.805661 2.355680 0.694918 0.2318012E+00 0.8142572E+00 0.2805170E+01 0.7402488E+01 0.1974085E-02 0.3868566E+00 -0.5701489E+00 -0.1832923E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
28 -0.785024 1.266455 0.309509 0.1209167E-01 0.4919211E-01 0.2333587E-02 0.8923352E+00 -0.1750025E+01 0.1002768E-01 -0.7757329E-02 0.2270349E-02
29 -0.666361 -1.015234 0.417971 0.1303359E-01 0.5879690E-01 0.2864975E-02 0.8459908E+00 -0.1488949E+01 0.1187205E-01 -0.9044878E-02 0.2827173E-02
34 1.650464 -0.456677 1.366479 0.1284759E-01 0.5450585E-01 0.2307350E-02 0.8909903E+00 -0.1417905E+01 0.1110781E-01 -0.8589168E-02 0.2518646E-02
42 1.946681 -0.878654 -0.215481 0.3090031E-01 0.1221825E+00 0.1768090E-01 0.1716099E+01 -0.2365875E+01 0.2910030E-01 -0.2765497E-01 0.1445323E-02
45 1.377674 0.780552 -0.206698 0.1735658E-01 0.6275185E-01 0.3932060E-02 0.1277694E+01 -0.1859653E+01 0.1379938E-01 -0.1191079E-01 0.1888584E-02
49 -2.306041 0.652640 0.366506 0.2284970E-01 0.8908777E-01 0.9293925E-02 0.1423189E+01 -0.2325621E+01 0.2013082E-01 -0.1798971E-01 0.2141119E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 63 1 10 1.731408 1.731466 23
2 58 2 5 1.737158 1.737174 21
3 38 2 13 1.925577 1.925891 23
4 59 2 14 1.735658 1.735690 21
5 30 2 18 2.152315 2.153537 25
6 46 2 21 2.000974 2.002002 23
7 35 3 4 1.989321 1.990175 23
8 53 3 12 1.877110 1.877522 23
9 41 4 7 1.731320 1.731412 21
10 51 4 16 1.960830 1.961290 23
11 39 4 22 1.743776 1.743804 21
12 40 4 25 2.156134 2.157492 25
13 60 6 8 2.371316 2.373206 27
14 54 6 10 2.638454 2.639851 29
15 33 6 15 1.527027 1.527183 19
16 62 8 13 1.913102 1.913529 23
17 48 8 17 1.945177 1.945926 23
18 57 8 19 1.727732 1.727808 21
19 56 8 20 1.733422 1.733435 21
20 37 9 10 1.732342 1.732394 22
21 27 10 16 1.887860 1.888217 23
22 50 10 17 1.915877 1.916494 23
23 47 11 12 1.766457 1.766543 23
24 43 11 26 1.699301 1.709247 24
25 44 12 18 2.513656 2.514347 29
26 52 12 21 1.885628 1.886032 23
27 36 12 24 1.736723 1.736743 21
28 31 15 18 1.604251 1.604624 21
29 32 15 23 1.591185 1.591692 20
30 61 15 25 1.553326 1.553447 19
31 55 23 26 1.014103 1.014339 22

Timing

Factor
Cpu 12596.62
System 468.55
Elapsed 13509.11


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