GENERAL INFO

Title: /PMo P01Mo05O19-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114985
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo5O19P
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: -1
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 0.01
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.59
System 0.03
Elapsed 0.66

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 0.46
System 0.02
Elapsed 0.52

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -162.4691 eV
Kinetic Energy 193.9116 eV
Coulomb (Steric+OrbInt) Energy -78.4732 eV
XC Energy -161.3748 eV
Solvation -2.5085 eV
Total Bonding Energy -210.9141 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000041690
Orthogonalized Fragments: 0.00029242717024
SCF: 0.00011920254539

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
14.50055273 -0.36775214 5.54456219 15.52879393

Quadrupole moment

XX YY ZZ XY XZ YZ
15.93121869 2.10814379 6.32102781 -33.56986021 -5.86917444 17.63864151

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.305804 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.013 37.276 126.342 209.631
Internal Energy (kcal.mol-1): 0.889 0.889 72.311 74.088
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 102.455 108.417
G (kJ.mol-1 // kcal.mol-1) -20299.2 // -4851.6

QTAIM

Geometry in the CP search

Atom x y z
O -2.973780 2.309672 1.797148
O 2.579456 1.140901 -0.688231
O 1.191167 -4.209799 0.288542
O -1.271897 0.128626 0.766248
O 1.619560 3.820113 -1.027479
O -3.804171 3.302922 -0.639252
O 3.818059 -0.533560 1.365017
O -1.020215 -2.426829 0.137119
O 0.430740 -3.098572 -2.142924
O -0.990649 2.811474 -0.397149
O -3.325625 0.491977 -0.579173
O 1.104519 -0.907281 0.668028
O -3.776098 -2.028469 0.791636
O -2.885482 -1.900713 -1.838189
O 2.614547 -1.977086 -0.939372
O 0.528382 1.606989 -2.347875
O -0.002005 -0.197194 2.907948
O 5.018523 -0.341850 -1.239693
O 0.779534 1.540950 1.173721
Mo 0.758405 -2.731047 -0.485432
Mo 0.830955 2.306590 -0.796368
Mo -2.585111 -1.321885 -0.235787
Mo -2.727163 2.161921 0.089802
Mo 3.394533 -0.430275 -0.293484
P 0.159313 0.129165 1.358248
H 5.842465 -0.534566 -0.740752
H 0.852329 -0.386315 3.353218

Total CPs

Type CP Number
3,-3 27
3,-1 31
3,+1 5

CP type: (3,-3) Atom

CP # x y z rho
1 -2.973780 2.309672 1.797148 0.3194720E+03
2 2.579456 1.140901 -0.688231 0.3190561E+03
3 1.191167 -4.209799 0.288542 0.3195152E+03
4 -1.271897 0.128626 0.766248 0.3187709E+03
5 1.619560 3.820113 -1.027479 0.3195365E+03
6 -3.804171 3.302922 -0.639252 0.3194736E+03
7 3.818059 -0.533560 1.365017 0.3195615E+03
8 -1.020215 -2.426829 0.137119 0.3189675E+03
9 0.430740 -3.098572 -2.142924 0.3195107E+03
10 -0.990649 2.811474 -0.397149 0.3189426E+03
11 -3.325625 0.491977 -0.579173 0.3190316E+03
12 1.104519 -0.907281 0.668028 0.3187994E+03
13 -3.776098 -2.028469 0.791636 0.3195110E+03
14 -2.885482 -1.900713 -1.838189 0.3195042E+03
15 2.614547 -1.977086 -0.939372 0.3190885E+03
16 0.528382 1.606989 -2.347875 0.3195195E+03
17 -0.002005 -0.197194 2.907948 0.3186641E+03
18 5.018523 -0.341850 -1.239693 0.3188042E+03
19 0.779534 1.540950 1.173721 0.3188964E+03
20 0.758405 -2.731047 -0.485432 0.1240647E+06
21 0.830955 2.306590 -0.796368 0.1240645E+06
22 -2.585111 -1.321885 -0.235787 0.1240647E+06
23 -2.727163 2.161921 0.089802 0.1240649E+06
24 3.394533 -0.430275 -0.293484 0.1240650E+06
25 0.159313 0.129165 1.358248 0.2439551E+04
26 5.842465 -0.534566 -0.740752 0.4524985E+00
27 0.852329 -0.386315 3.353218 0.4493550E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
28 -2.860187 2.241394 1.004806 0.2318296E+00 0.8126195E+00 0.2794556E+01 0.7418920E+01 0.1972200E-02 0.3866349E+00 -0.5701149E+00 -0.1834800E+00
29 -1.747978 -1.889044 -0.049829 0.1283143E+00 0.5215189E+00 0.8745799E+00 0.4313221E+01 0.1305251E-01 0.1806459E+00 -0.2309121E+00 -0.5026618E-01
31 -0.132468 2.554419 -0.574014 0.1337950E+00 0.5511184E+00 0.9690584E+00 0.4376241E+01 0.2615640E-02 0.1923458E+00 -0.2469121E+00 -0.5456625E-01
33 0.409744 0.700644 1.276049 0.2048200E+00 0.7383663E+00 0.2362381E+01 0.6641943E+01 0.2862178E-01 0.3274022E+00 -0.4702128E+00 -0.1428106E+00
34 4.265476 -0.392325 -0.765221 0.1566354E+00 0.5892338E+00 0.1269917E+01 0.5322824E+01 0.1252523E+00 0.2288885E+00 -0.3104685E+00 -0.8158002E-01
35 3.618851 -0.485851 0.596942 0.2417798E+00 0.8514056E+00 0.3091864E+01 0.7594687E+01 0.1585843E-01 0.4113242E+00 -0.6097971E+00 -0.1984728E+00
36 -3.224526 -1.701247 0.314431 0.2359952E+00 0.8212725E+00 0.2888402E+01 0.7561902E+01 0.1911364E-01 0.3956447E+00 -0.5859712E+00 -0.1903265E+00
37 -1.970571 1.110194 0.426951 0.2782275E-01 0.1158495E+00 0.2637540E-01 0.1519565E+01 0.2894385E+00 0.2664328E-01 -0.2432418E-01 0.2319092E-02
39 -1.805707 2.488999 -0.167010 0.1386627E+00 0.5720912E+00 0.1043347E+01 0.4474530E+01 0.2325504E-01 0.2020085E+00 -0.2609942E+00 -0.5898571E-01
40 0.583984 -2.925719 -1.374499 0.2329086E+00 0.8388663E+00 0.2885163E+01 0.7242631E+01 0.3207018E-01 0.3929610E+00 -0.5762054E+00 -0.1832444E+00
41 -0.180511 -2.550462 -0.165265 0.1428151E+00 0.5804162E+00 0.1101207E+01 0.4632660E+01 0.1722850E-01 0.2087723E+00 -0.2724406E+00 -0.6366827E-01
42 1.726512 -2.317692 -0.706715 0.1009486E+00 0.3971953E+00 0.5036437E+00 0.3797022E+01 0.5422028E-01 0.1290392E+00 -0.1587796E+00 -0.2974036E-01
43 0.911073 -1.778829 0.117758 0.7192509E-01 0.2977118E+00 0.2451545E+00 0.2879284E+01 0.6437706E-01 0.8533517E-01 -0.9624238E-01 -0.1090721E-01
45 -1.881116 -0.587629 0.288750 0.6914797E-01 0.2905794E+00 0.2282716E+00 0.2762574E+01 0.5018946E-01 0.8187771E-01 -0.9111056E-01 -0.9232851E-02
47 0.990813 -3.524658 -0.071109 0.2360743E+00 0.8217598E+00 0.2889766E+01 0.7561642E+01 0.2113732E-01 0.3958705E+00 -0.5863011E+00 -0.1904306E+00
48 -3.304105 2.772854 -0.298755 0.2317738E+00 0.8263603E+00 0.2815848E+01 0.7292631E+01 0.1334660E-01 0.3888242E+00 -0.5710584E+00 -0.1822342E+00
49 -2.744500 -1.630282 -1.095198 0.2322297E+00 0.8411268E+00 0.2877777E+01 0.7188108E+01 0.3261812E-01 0.3921091E+00 -0.5739365E+00 -0.1818274E+00
50 2.211538 -0.671160 0.181983 0.3192032E-01 0.1314540E+00 0.3426135E-01 0.1683777E+01 0.2632546E+00 0.3113148E-01 -0.2939945E-01 0.1732031E-02
51 2.945846 0.398806 -0.495478 0.1813012E+00 0.7230653E+00 0.1793811E+01 0.5534818E+01 0.1717879E-01 0.2872623E+00 -0.3937583E+00 -0.1064960E+00
52 -0.420684 0.117573 1.116687 0.2051616E+00 0.7541802E+00 0.2450248E+01 0.6520761E+01 0.1769747E-01 0.3306062E+00 -0.4726674E+00 -0.1420612E+00
53 1.254649 3.118276 -0.920981 0.2374802E+00 0.8230012E+00 0.2916037E+01 0.7625323E+01 0.2775218E-01 0.3986523E+00 -0.5915542E+00 -0.1929020E+00
54 0.792641 1.879139 0.219605 0.8850953E-01 0.3442976E+00 0.3623436E+00 0.3518270E+01 0.2161963E-01 0.1078551E+00 -0.1296358E+00 -0.2178070E-01
55 0.118962 -0.005532 1.984234 0.1896108E+00 0.5564558E+00 0.1731193E+01 0.7749751E+01 0.9050354E-01 0.2724257E+00 -0.4057375E+00 -0.1333118E+00
56 1.735071 1.685160 -0.725270 0.8667885E-01 0.3585826E+00 0.3785869E+00 0.3262465E+01 0.2765651E-01 0.1085081E+00 -0.1273705E+00 -0.1886242E-01
57 -3.030452 1.270888 -0.251956 0.1503454E+00 0.5787979E+00 0.1174256E+01 0.5061004E+01 0.4669558E-01 0.2185204E+00 -0.2923413E+00 -0.7382094E-01
58 -2.954431 -0.357253 -0.398906 0.1193808E+00 0.4609590E+00 0.7131499E+00 0.4326884E+01 0.4430276E-01 0.1599313E+00 -0.2046229E+00 -0.4469158E-01
59 2.964797 -1.248043 -0.622175 0.1704402E+00 0.6352494E+00 0.1500897E+01 0.5683583E+01 0.4498242E-01 0.2563121E+00 -0.3538118E+00 -0.9749974E-01
60 5.657178 -0.492290 -0.848329 0.3291892E+00 -0.1760810E+01 0.6346140E+01 -0.6142002E+01 0.1442917E-02 0.1571524E+00 -0.7545073E+00 -0.5973549E+00
61 0.533957 -0.296726 1.077390 0.1988440E+00 0.6956798E+00 0.2162006E+01 0.6710030E+01 0.3932193E-01 0.3104480E+00 -0.4469760E+00 -0.1365280E+00
62 0.667089 -0.343696 3.249920 0.3297753E+00 -0.1801110E+01 0.6423909E+01 -0.6022402E+01 0.8908692E-02 0.1517737E+00 -0.7538249E+00 -0.6020512E+00
63 0.669801 1.928872 -1.627148 0.2337720E+00 0.8272759E+00 0.2871789E+01 0.7389533E+01 0.3434598E-01 0.3925953E+00 -0.5783716E+00 -0.1857763E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
30 -0.433541 -1.171575 0.539265 0.1429357E-01 0.6565113E-01 0.3496912E-02 0.8836330E+00 -0.1463637E+01 0.1335900E-01 -0.1030522E-01 0.3053781E-02
32 1.563635 0.505587 0.229274 0.1179644E-01 0.5363280E-01 0.2080335E-02 0.7854183E+00 -0.1336495E+01 0.1069398E-01 -0.7979749E-02 0.2714226E-02
38 -0.650728 1.463357 0.297891 0.1116164E-01 0.4733125E-01 0.1760001E-02 0.8116053E+00 -0.1415872E+01 0.9489138E-02 -0.7145463E-02 0.2343676E-02
44 2.121723 -1.063461 -0.039160 0.2897923E-01 0.1174258E+00 0.1682091E-01 0.1604456E+01 -0.2568468E+01 0.2742115E-01 -0.2548585E-01 0.1935294E-02
46 -2.198869 0.815264 0.227217 0.2554737E-01 0.1059419E+00 0.1270933E-01 0.1441415E+01 -0.2187336E+01 0.2401974E-01 -0.2155401E-01 0.2465733E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 28 1 10 1.731382 1.731439 21
2 47 2 5 1.724246 1.724310 21
3 41 2 13 1.908824 1.909483 23
4 40 2 14 1.729081 1.729106 21
5 43 2 18 2.185495 2.186874 25
6 42 2 21 2.054210 2.055035 25
7 56 3 4 2.104229 2.104819 25
8 51 3 12 1.813496 1.813966 23
9 53 4 7 1.722226 1.722296 21
10 31 4 16 1.931974 1.932607 23
11 63 4 22 1.728631 1.728671 21
12 54 4 25 2.114260 2.115657 25
13 45 6 8 2.198315 2.199939 25
14 37 6 10 2.590303 2.591302 29
15 52 6 15 1.548815 1.549081 20
16 29 8 13 1.951630 1.952353 23
17 58 8 17 1.989063 1.990246 23
18 36 8 19 1.724328 1.724396 21
19 49 8 20 1.730016 1.730055 23
20 48 9 10 1.730130 1.730185 21
21 39 10 16 1.916904 1.917316 25
22 57 10 17 1.895889 1.896466 23
23 35 11 12 1.714838 1.714888 21
24 50 12 18 2.529072 2.530144 29
25 59 12 21 1.848830 1.849450 23
26 34 12 24 1.881615 1.883005 23
27 61 15 18 1.563342 1.563568 19
28 55 15 23 1.591887 1.593195 23
29 33 15 25 1.553017 1.553183 21
30 62 23 27 0.981794 0.982268 17
31 60 24 26 0.982325 0.982559 19

Timing

Factor
Cpu 16952.06
System 745.58
Elapsed 18256.09


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