GENERAL INFO

Title: /PMoW P01Mo04W02O22-0H-iso-246
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115233
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo4O22PW2
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: -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 0.58
System 0.04
Elapsed 0.67

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.03
Elapsed 0.82

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.31
System 0.05
Elapsed 1.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.03
Elapsed 0.60

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -191.8326 eV
Kinetic Energy 227.1203 eV
Coulomb (Steric+OrbInt) Energy -70.4761 eV
XC Energy -201.2803 eV
Solvation -12.2475 eV
Total Bonding Energy -248.7161 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000044475
Orthogonalized Fragments: 0.00027670816000
SCF: 0.00016020246899

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
-1.05419022 -1.60766999 1.93414746 2.72705817

Quadrupole moment

XX YY ZZ XY XZ YZ
5.95917711 -27.12477199 -32.92874761 7.43229693 32.99191298 -13.39147404

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.045574 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.978 38.699 135.047 220.725
Internal Energy (kcal.mol-1): 0.889 0.889 66.915 68.693
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 110.691 116.653
G (kJ.mol-1 // kcal.mol-1) -23982.9 // -5732.1

QTAIM

Geometry in the CP search

Atom x y z
Mo -0.299555 -2.310251 2.712890
Mo 2.621269 2.268814 -0.256646
Mo -2.798676 0.400387 -1.868817
Mo 2.382309 -0.240900 2.375109
O 1.541590 -1.972630 2.959269
O 0.485503 0.961253 -3.629564
O -3.234069 0.479355 -3.551272
O 3.936463 1.342449 -0.896168
O -2.840606 -1.564870 -1.800641
O -0.068085 -2.662471 -1.715073
O 0.535925 -0.476218 1.293256
O -1.312713 -0.302034 -0.380607
O 0.677347 1.262273 -0.582475
O -1.029844 1.613702 1.354758
O -2.295534 -4.142439 -1.047948
O -4.188809 0.913804 -0.976933
O 2.345353 1.464981 1.478145
O 1.791806 2.968813 -1.901910
O -0.283483 3.624938 -3.597619
O -1.619534 1.938305 -1.831248
O -1.247047 -1.177463 3.621429
O 2.678608 0.343027 3.983814
O -1.183901 -2.698978 1.053140
O 3.275534 3.782726 0.292401
O -0.464046 -3.826583 3.546346
O 3.853770 -0.914736 1.757023
W 0.125639 2.282320 -2.556213
W -1.552410 -2.579193 -0.812820
P -0.327503 0.608519 0.499074

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 -0.299555 -2.310251 2.712890 0.1240650E+06
2 2.621269 2.268814 -0.256646 0.1240649E+06
3 -2.798676 0.400387 -1.868817 0.1240649E+06
4 2.382309 -0.240900 2.375109 0.1240648E+06
5 1.541590 -1.972630 2.959269 0.3190606E+03
6 0.485503 0.961253 -3.629564 0.3193371E+03
7 -3.234069 0.479355 -3.551272 0.3194453E+03
8 3.936463 1.342449 -0.896168 0.3194667E+03
9 -2.840606 -1.564870 -1.800641 0.3189827E+03
10 -0.068085 -2.662471 -1.715073 0.3193329E+03
11 0.535925 -0.476218 1.293256 0.3187859E+03
12 -1.312713 -0.302034 -0.380607 0.3187362E+03
13 0.677347 1.262273 -0.582475 0.3187583E+03
14 -1.029844 1.613702 1.354758 0.3189911E+03
15 -2.295534 -4.142439 -1.047948 0.3193028E+03
16 -4.188809 0.913804 -0.976933 0.3194693E+03
17 2.345353 1.464981 1.478145 0.3189518E+03
18 1.791806 2.968813 -1.901910 0.3189855E+03
19 -0.283483 3.624938 -3.597619 0.3193001E+03
20 -1.619534 1.938305 -1.831248 0.3189118E+03
21 -1.247047 -1.177463 3.621429 0.3194536E+03
22 2.678608 0.343027 3.983814 0.3194513E+03
23 -1.183901 -2.698978 1.053140 0.3188189E+03
24 3.275534 3.782726 0.292401 0.3194418E+03
25 -0.464046 -3.826583 3.546346 0.3194342E+03
26 3.853770 -0.914736 1.757023 0.3194686E+03
27 0.125639 2.282320 -2.556213 0.4361416E+07
28 -1.552410 -2.579193 -0.812820 0.4361416E+07
29 -0.327503 0.608519 0.499074 0.2439646E+04

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
30 -2.232153 -2.022519 -1.328878 0.1540362E+00 0.5859231E+00 0.1243799E+01 0.5205675E+01 0.5531008E-01 0.2247424E+00 -0.3030040E+00 -0.7826163E-01
33 -2.796423 -0.633453 -1.819851 0.1273934E+00 0.4793755E+00 0.8062588E+00 0.4636413E+01 0.5432536E-01 0.1725035E+00 -0.2251632E+00 -0.5265966E-01
35 -2.159798 1.198035 -1.852076 0.1329883E+00 0.5341977E+00 0.9341438E+00 0.4469579E+01 0.1171756E-01 0.1885179E+00 -0.2434864E+00 -0.5496848E-01
37 -0.800397 2.084883 -2.170892 0.1481621E+00 0.5954795E+00 0.1197193E+01 0.4800740E+01 0.8407925E-02 0.2183608E+00 -0.2878518E+00 -0.6949097E-01
38 -1.409247 -1.398212 -0.572302 0.5382332E-01 0.2196560E+00 0.1232324E+00 0.2407064E+01 0.1643912E-02 0.5863958E-01 -0.6236516E-01 -0.3725582E-02
39 0.028174 0.177850 0.820374 0.1853469E+00 0.5455914E+00 0.1601099E+01 0.7610058E+01 0.2442074E-01 0.2639312E+00 -0.3914645E+00 -0.1275333E+00
40 0.079071 0.872038 0.065753 0.1787613E+00 0.4892742E+00 0.1380605E+01 0.7989449E+01 0.2852864E-01 0.2444220E+00 -0.3665254E+00 -0.1221034E+00
41 0.115512 -1.357310 1.978722 0.3793740E-01 0.1545161E+00 0.5443725E-01 0.1910228E+01 0.1022253E+00 0.3805107E-01 -0.3747310E-01 0.5779662E-03
43 3.326776 1.773121 -0.599394 0.2316575E+00 0.8155035E+00 0.2802447E+01 0.7383539E+01 0.1569251E-01 0.3868048E+00 -0.5697337E+00 -0.1829289E+00
44 -2.017134 0.060568 -1.094108 0.6869756E-01 0.2751049E+00 0.2121617E+00 0.2886359E+01 0.5252502E-01 0.7893631E-01 -0.8909638E-01 -0.1016007E-01
45 -0.747954 -2.625763 -1.302854 0.2433033E+00 0.8640392E+00 0.3131030E+01 0.7562400E+01 0.3452739E-02 0.4162653E+00 -0.6165207E+00 -0.2002555E+00
46 -0.757594 -2.505841 1.830546 0.1358169E+00 0.5762395E+00 0.1033987E+01 0.4291408E+01 0.7642406E-02 0.1990765E+00 -0.2540932E+00 -0.5501664E-01
48 0.672303 -2.116971 2.833621 0.1549912E+00 0.5792764E+00 0.1228107E+01 0.5319930E+01 0.5529318E-01 0.2249506E+00 -0.3050822E+00 -0.8013154E-01
49 1.419874 -0.334241 1.808965 0.7966666E-01 0.3147494E+00 0.2913007E+00 0.3229307E+01 0.7934997E-01 0.9480916E-01 -0.1109310E+00 -0.1612181E-01
50 2.355532 0.649120 1.883244 0.1359726E+00 0.5567543E+00 0.1000140E+01 0.4450090E+01 0.6519935E-02 0.1960260E+00 -0.2528634E+00 -0.5683741E-01
51 2.468085 1.827984 0.649151 0.1348370E+00 0.5478878E+00 0.9767020E+00 0.4459336E+01 0.9097504E-02 0.1931153E+00 -0.2492586E+00 -0.5614333E-01
52 -1.954707 -3.423941 -0.940483 0.2376833E+00 0.8890100E+00 0.3085597E+01 0.7069212E+01 0.2099258E-01 0.4100267E+00 -0.5978009E+00 -0.1877742E+00
53 -0.721630 0.242434 0.140027 0.1824019E+00 0.5231130E+00 0.1508118E+01 0.7727992E+01 0.3852874E-01 0.2556277E+00 -0.3804772E+00 -0.1248495E+00
54 -0.095210 3.009088 -3.118388 0.2372126E+00 0.8861330E+00 0.3071509E+01 0.7068770E+01 0.2160012E-01 0.4086835E+00 -0.5958337E+00 -0.1871502E+00
55 0.385992 1.750833 -1.521918 0.6045926E-01 0.2426553E+00 0.1575693E+00 0.2644812E+01 0.1842285E-01 0.6718328E-01 -0.7370274E-01 -0.6519456E-02
56 3.170697 -0.602672 2.043815 0.2309724E+00 0.8185849E+00 0.2797914E+01 0.7319528E+01 0.2587264E-01 0.3860831E+00 -0.5675199E+00 -0.1814369E+00
57 -1.350653 -2.631461 0.181782 0.1502389E+00 0.6349081E+00 0.1298464E+01 0.4608288E+01 0.6443933E-02 0.2277280E+00 -0.2967290E+00 -0.6900097E-01
58 -0.387479 -3.120549 3.158907 0.2268130E+00 0.8293049E+00 0.2736083E+01 0.7009369E+01 0.1695792E-01 0.3804218E+00 -0.5535174E+00 -0.1730956E+00
59 -0.806955 -1.703974 3.200693 0.2301721E+00 0.8087659E+00 0.2754661E+01 0.7365657E+01 0.3364457E-02 0.3830065E+00 -0.5638215E+00 -0.1808150E+00
60 -0.614821 1.020224 0.848458 0.2310674E+00 0.1064717E+01 0.3701190E+01 0.5631321E+01 0.5840505E-02 0.4272761E+00 -0.5883731E+00 -0.1610970E+00
61 0.321127 1.567400 -3.139742 0.2426766E+00 0.8644658E+00 0.3122504E+01 0.7526248E+01 0.5744938E-02 0.4151686E+00 -0.6142208E+00 -0.1990522E+00
62 1.011106 2.636059 -2.192523 0.1534368E+00 0.5811151E+00 0.1229017E+01 0.5214753E+01 0.6078561E-01 0.2231180E+00 -0.3009572E+00 -0.7783923E-01
63 1.915397 -1.140887 2.670984 0.1140529E+00 0.4354031E+00 0.6397360E+00 0.4245210E+01 0.4373938E-01 0.1495829E+00 -0.1903150E+00 -0.4073214E-01
64 1.608135 1.745419 -0.397600 0.6904031E-01 0.2748276E+00 0.2126771E+00 0.2913336E+01 0.5284536E-01 0.7916566E-01 -0.8962442E-01 -0.1045875E-01
65 2.164200 2.620972 -1.118756 0.1262409E+00 0.4789539E+00 0.7961793E+00 0.4570738E+01 0.5683709E-01 0.1710412E+00 -0.2223439E+00 -0.5130272E-01
66 2.968912 3.080124 0.037368 0.2272102E+00 0.8247935E+00 0.2742427E+01 0.7068290E+01 0.3196750E-01 0.3803772E+00 -0.5545561E+00 -0.1741789E+00
67 2.539122 0.071492 3.237161 0.2283604E+00 0.8174409E+00 0.2746694E+01 0.7192138E+01 0.3109615E-01 0.3812047E+00 -0.5580491E+00 -0.1768444E+00
68 -3.544688 0.675554 -1.392030 0.2326679E+00 0.8079351E+00 0.2790677E+01 0.7506962E+01 0.1124887E-01 0.3873699E+00 -0.5727561E+00 -0.1853861E+00
69 -3.028771 0.440462 -2.769827 0.2262294E+00 0.8370699E+00 0.2756061E+01 0.6914589E+01 0.3069304E-01 0.3806781E+00 -0.5520887E+00 -0.1714106E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
31 -1.988146 -1.029293 -1.042257 0.3447080E-01 0.1512358E+00 0.3244350E-01 0.1663582E+01 -0.7624704E+01 0.3568901E-01 -0.3356907E-01 0.2119937E-02
32 1.182970 0.908484 0.854495 0.1482075E-01 0.6642116E-01 0.3664970E-02 0.9277346E+00 -0.1481082E+01 0.1363774E-01 -0.1067020E-01 0.2967546E-02
34 -0.863704 1.142756 -0.890591 0.1435992E-01 0.6387076E-01 0.3357003E-02 0.9153016E+00 -0.1457431E+01 0.1308100E-01 -0.1019431E-01 0.2886688E-02
36 1.262311 2.105903 -1.180204 0.3578002E-01 0.1581735E+00 0.3617580E-01 0.1692572E+01 -0.9903939E+01 0.3751725E-01 -0.3549112E-01 0.2026121E-02
42 0.666314 -1.353108 2.160405 0.3043888E-01 0.1268297E+00 0.1867004E-01 0.1612278E+01 -0.2295782E+01 0.2965849E-01 -0.2760954E-01 0.2048945E-02
47 -0.672104 -1.270073 0.702877 0.1008429E-01 0.4591294E-01 0.1479561E-02 0.7064588E+00 -0.1315922E+01 0.9003640E-02 -0.6529045E-02 0.2474595E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 48 1 2 1.887990 1.888458 25
2 41 1 13 2.465171 2.466127 29
3 59 1 24 1.733895 1.733953 21
4 46 1 26 1.920403 1.920736 23
5 58 1 28 1.738093 1.738124 21
6 63 2 11 2.011700 2.012787 23
7 61 3 4 1.739770 1.739842 21
8 55 3 15 2.289219 2.290506 27
9 62 3 21 1.917159 1.917681 23
10 54 3 22 1.747722 1.747726 20
11 37 3 23 1.920820 1.921148 23
12 69 5 9 1.739672 1.739708 21
13 43 6 7 1.731149 1.731202 21
14 64 6 15 2.213170 2.214602 25
15 51 6 20 1.931780 1.932452 23
16 65 6 21 1.971016 1.972000 23
17 66 6 27 1.738230 1.738265 21
18 30 8 10 1.914181 1.914768 23
19 45 8 12 1.739028 1.739102 24
20 38 8 14 2.330175 2.331336 27
21 52 8 18 1.746785 1.746801 22
22 57 8 26 1.905769 1.906014 23
23 33 9 10 1.966886 1.967933 23
24 44 9 14 2.217262 2.218713 25
25 68 9 19 1.729602 1.729678 21
26 35 9 23 1.938293 1.938974 23
27 49 11 13 2.152885 2.154233 25
28 50 11 20 1.927677 1.928413 23
29 67 11 25 1.736863 1.736889 21
30 56 11 29 1.732422 1.732468 24
31 39 13 17 1.597776 1.597990 21
32 53 14 17 1.604239 1.604299 21
33 40 15 17 1.614579 1.614604 21
34 60 16 17 1.495283 1.495289 20

Timing

Factor
Cpu 9154.18
System 282.15
Elapsed 9709.57


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