GENERAL INFO

Title: /Mo Mo05O22-7H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115557
Program: ADF 2019
Author: Buils, Jordi
Formula: H7Mo5O22
Calculation type: Single point (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]

MOLECULAR INFO

Charge: -7

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

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -150.1581 eV
Kinetic Energy -18.8578 eV
Coulomb (Steric+OrbInt) Energy 192.4889 eV
XC Energy -215.2541 eV
Solvation -69.1104 eV
Total Bonding Energy -260.8915 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000024240
Orthogonalized Fragments: 0.00016060174222
SCF: 0.00009811905601

MOs / SFO gross populations

AllHomo/Lumo range:

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
-131.16791894 216.46169318 65.43495556 261.42383400

Quadrupole moment

XX YY ZZ XY XZ YZ
183.01103268 805.75987972 219.10091503 -875.07104581 -463.49318896 692.06001313

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.717490 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.092 37.709 131.394 215.195
Internal Energy (kcal.mol-1): 0.889 0.889 106.979 108.756
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 120.388 126.349
G (kJ.mol-1 // kcal.mol-1) -24983.1 // -5971.1

QTAIM

Geometry in the CP search

Atom x y z
H 5.801262 -6.006784 -3.908350
H 1.258994 -5.737258 -1.840939
H 1.090844 -7.232896 -1.270871
H 2.774792 -5.026589 -0.985108
H 7.263054 -4.925661 -2.551223
H 2.697894 -7.496519 -0.088029
H 4.559686 -5.464416 0.387782
O 8.287526 -3.764770 0.714883
O 6.426165 -6.421659 -3.246361
O 1.932626 -5.607108 -4.168969
O 2.906417 -8.086703 -5.192457
O 0.675685 -6.616905 -1.963802
O 0.180073 -7.817797 -4.653399
O 1.934687 -8.919545 -2.683540
O 3.787259 -6.701876 -2.686929
O 4.603274 -4.984821 -4.780722
O 2.150698 -4.590938 -1.615811
O 3.283092 -11.055617 -1.907961
O 0.666045 -10.805534 -0.722955
O 3.074053 -10.385983 0.732586
O 5.534405 -8.515151 -1.283974
O 4.071117 -6.240327 -0.042122
O 6.653682 -5.941306 -0.628106
O 1.906730 -8.090735 -0.130198
O 2.921200 -2.878735 -3.859713
O 4.785095 -4.258147 -2.115386
O 7.683217 -4.110336 -2.160045
O 5.457636 -4.127179 0.824752
O 6.547816 -2.038470 -0.705274
Mo 1.781252 -7.527856 -3.918659
Mo 3.518135 -4.504187 -3.401930
Mo 2.270215 -10.029284 -0.835675
Mo 5.279941 -6.798892 -1.581084
Mo 6.836745 -3.769570 -0.325504

Total CPs

Type CP Number
3,-3 34
3,+1 15
3,-1 44
3,+3 4

CP type: (3,-3) Atom

CP # x y z rho
1 5.801262 -6.006784 -3.908350 0.4454749E+00
2 1.258994 -5.737258 -1.840939 0.3922401E+00
3 1.090844 -7.232896 -1.270871 0.4283735E+00
4 2.774792 -5.026589 -0.985108 0.4632003E+00
5 7.263054 -4.925661 -2.551223 0.4474942E+00
6 2.697894 -7.496519 -0.088029 0.4538498E+00
7 4.559686 -5.464416 0.387782 0.4285851E+00
8 8.287526 -3.764770 0.714883 0.3192600E+03
9 6.426165 -6.421659 -3.246361 0.3187660E+03
10 1.932626 -5.607108 -4.168969 0.3190382E+03
11 2.906417 -8.086703 -5.192457 0.3192687E+03
12 0.675685 -6.616905 -1.963802 0.3185980E+03
13 0.180073 -7.817797 -4.653399 0.3192644E+03
14 1.934687 -8.919545 -2.683540 0.3190600E+03
15 3.787259 -6.701876 -2.686929 0.3191836E+03
16 4.603274 -4.984821 -4.780722 0.3192320E+03
17 2.150698 -4.590938 -1.615811 0.3187198E+03
18 3.283092 -11.055617 -1.907961 0.3192545E+03
19 0.666045 -10.805534 -0.722955 0.3192742E+03
20 3.074053 -10.385983 0.732586 0.3192446E+03
21 5.534405 -8.515151 -1.283974 0.3193733E+03
22 4.071117 -6.240327 -0.042122 0.3187643E+03
23 6.653682 -5.941306 -0.628106 0.3191504E+03
24 1.906730 -8.090735 -0.130198 0.3186832E+03
25 2.921200 -2.878735 -3.859713 0.3192518E+03
26 4.785095 -4.258147 -2.115386 0.3192580E+03
27 7.683217 -4.110336 -2.160045 0.3187372E+03
28 5.457636 -4.127179 0.824752 0.3191875E+03
29 6.547816 -2.038470 -0.705274 0.3192454E+03
30 1.781252 -7.527856 -3.918659 0.1242824E+06
31 3.518135 -4.504187 -3.401930 0.1242820E+06
32 2.270215 -10.029284 -0.835675 0.1242825E+06
33 5.279941 -6.798892 -1.581084 0.1242820E+06
34 6.836745 -3.769570 -0.325504 0.1242824E+06

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
35 1.693197 -5.610727 -2.732783 0.1392056E-01 0.6024858E-01 0.3499882E-02 0.9213561E+00 -0.1730322E+01 0.1235436E-01 -0.9646582E-02 0.2707782E-02
37 2.317367 -6.378380 -0.870691 0.3695052E-02 0.1498477E-01 0.1493433E-03 0.4061289E+00 -0.1264710E+01 0.2751035E-02 -0.1755877E-02 0.9951580E-03
41 3.823267 -5.192863 -1.258719 0.9729116E-02 0.3803528E-01 0.9350945E-03 0.8033082E+00 -0.1235174E+01 0.7612299E-02 -0.5715778E-02 0.1896521E-02
49 5.463257 -5.413114 0.004979 0.1531355E-01 0.6751385E-01 0.3639340E-02 0.9638592E+00 -0.1448559E+01 0.1396372E-01 -0.1104897E-01 0.2914744E-02
51 2.791191 -7.521236 -1.554970 0.4608331E-02 0.1768475E-01 0.2950629E-03 0.4972639E+00 -0.1678599E+01 0.3313875E-02 -0.2206562E-02 0.1107313E-02
52 3.717196 -8.499383 -0.869508 0.3059734E-02 0.9925599E-02 0.9776113E-04 0.4477090E+00 -0.1864246E+01 0.1839424E-02 -0.1197448E-02 0.6419757E-03
59 4.843841 -5.929581 -3.494115 0.1276556E-01 0.5143915E-01 0.1809418E-02 0.9340843E+00 -0.1291493E+01 0.1057521E-01 -0.8290638E-02 0.2284575E-02
61 5.834537 -4.757155 -1.243514 0.1410704E-01 0.4698237E-01 0.2337040E-02 0.1208013E+01 -0.1990447E+01 0.1019520E-01 -0.8644805E-02 0.1550393E-02
65 1.557019 -7.991862 -1.649311 0.1416749E-01 0.6048994E-01 0.3495257E-02 0.9449703E+00 -0.1695054E+01 0.1246337E-01 -0.9804262E-02 0.2659112E-02
70 2.769416 -6.415780 -3.436197 0.2517334E-01 0.9576319E-01 0.1200586E-01 0.1555903E+01 -0.3132805E+01 0.2216879E-01 -0.2039678E-01 0.1772007E-02
72 3.431206 -5.728313 -1.481800 0.9959156E-02 0.4111020E-01 0.1180112E-02 0.7727418E+00 -0.1303058E+01 0.8175349E-02 -0.6073148E-02 0.2102201E-02
78 6.813954 -5.554523 -2.034125 0.1489884E-01 0.6236819E-01 0.3185999E-02 0.9967141E+00 -0.1472025E+01 0.1298483E-01 -0.1037762E-01 0.2607214E-02
86 5.121941 -5.465404 -3.169910 0.1146657E-01 0.4514637E-01 0.1280099E-02 0.8899786E+00 -0.1026257E+01 0.9198534E-02 -0.7110474E-02 0.2088060E-02
90 6.169948 -4.983432 -2.307572 0.8985497E-02 0.3542046E-01 0.8015536E-03 0.7555486E+00 -0.1131161E+01 0.7018489E-02 -0.5181862E-02 0.1836627E-02
92 4.605781 -5.607787 -2.184370 0.2391501E-01 0.8352131E-01 0.8083827E-02 0.1637822E+01 -0.2231395E+01 0.1961993E-01 -0.1835953E-01 0.1260399E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
36 1.526582 -5.397894 -1.770132 0.8637226E-01 0.1152894E+00 0.3087224E+00 0.1008744E+02 0.2603796E-01 0.6767218E-01 -0.1065220E+00 -0.3884984E-01
38 3.233534 -5.466321 -0.667416 0.2332981E-01 0.7518563E-01 0.1966375E-01 0.1745810E+01 0.2919219E-01 0.1800010E-01 -0.1720379E-01 0.7963096E-03
39 3.656788 -5.637060 -3.023593 0.5410492E-01 0.2200874E+00 0.1246847E+00 0.2423330E+01 0.3120870E-01 0.5890392E-01 -0.6278599E-01 -0.3882069E-02
42 4.095940 -4.767023 -4.134991 0.1838958E+00 0.7423384E+00 0.1872112E+01 0.5520320E+01 0.1785204E-01 0.2944708E+00 -0.4033570E+00 -0.1088862E+00
43 5.385912 -5.651230 -4.182593 0.3712878E-01 0.1083260E+00 0.5344772E-01 0.2628642E+01 0.3784030E-01 0.2991893E-01 -0.3275636E-01 -0.2837429E-02
44 3.196699 -3.637370 -3.644874 0.1963506E+00 0.7921656E+00 0.2160216E+01 0.5770111E+01 0.4997516E-02 0.3224810E+00 -0.4469207E+00 -0.1244397E+00
45 2.811792 -4.568398 -2.476440 0.6728194E-01 0.2529223E+00 0.1893658E+00 0.3032427E+01 0.3826791E-01 0.7411072E-01 -0.8499088E-01 -0.1088015E-01
46 4.190490 -4.381126 -2.709833 0.1820371E+00 0.7241572E+00 0.1800364E+01 0.5563911E+01 0.3674916E-01 0.2885740E+00 -0.3961086E+00 -0.1075347E+00
47 2.690245 -5.097092 -3.790732 0.9706616E-01 0.3889444E+00 0.4616475E+00 0.3632219E+01 0.2874233E-01 0.1236879E+00 -0.1501396E+00 -0.2645177E-01
48 4.996933 -5.513339 -1.887190 0.2673002E-01 0.1015691E+00 0.2052983E-01 0.1621252E+01 0.3227215E+00 0.2378939E-01 -0.2218651E-01 0.1602876E-02
50 1.412021 -10.446771 -0.775102 0.2003096E+00 0.7534667E+00 0.2123435E+01 0.6271701E+01 0.8780796E-02 0.3224744E+00 -0.4565820E+00 -0.1341077E+00
53 1.229283 -7.056589 -2.907295 0.4436689E-01 0.1709031E+00 0.7489258E-01 0.2241962E+01 0.4433383E-01 0.4444877E-01 -0.4617177E-01 -0.1723001E-02
54 2.814241 -7.095387 -3.278351 0.3387291E-01 0.1417114E+00 0.4436855E-01 0.1724365E+01 0.1260317E+00 0.3380033E-01 -0.3217281E-01 0.1627528E-02
56 2.384321 -7.825549 -4.598005 0.1978060E+00 0.7853632E+00 0.2157521E+01 0.5892169E+01 0.4847330E-02 0.3237061E+00 -0.4510713E+00 -0.1273653E+00
57 4.268112 -9.610511 -1.455087 0.4248505E-02 0.1359555E-01 0.3013530E-03 0.5648632E+00 0.9298994E+00 0.2585909E-02 -0.1772931E-02 0.8129780E-03
58 4.654238 -6.490511 -0.775026 0.1107303E+00 0.4161516E+00 0.5851904E+00 0.4228036E+01 0.7884661E-01 0.1426713E+00 -0.1813047E+00 -0.3863337E-01
60 6.729778 -4.897113 -0.500455 0.7227802E-01 0.2935698E+00 0.2422121E+00 0.2943826E+01 0.6217237E-02 0.8493741E-01 -0.9648236E-01 -0.1154495E-01
62 6.096843 -3.970704 0.279617 0.1794652E+00 0.6900383E+00 0.1706107E+01 0.5702171E+01 0.3441870E-01 0.2789529E+00 -0.3853963E+00 -0.1064433E+00
63 5.788167 -4.051095 -1.246124 0.1839530E-01 0.7133591E-01 0.9434931E-02 0.1238273E+01 0.9879307E-01 0.1556987E-01 -0.1330577E-01 0.2264104E-02
64 1.874032 -6.510837 -4.032778 0.1359315E+00 0.5333775E+00 0.9476115E+00 0.4642785E+01 0.5174405E-01 0.1920778E+00 -0.2508112E+00 -0.5873341E-01
66 1.865985 -8.253866 -3.245618 0.1591481E+00 0.6661342E+00 0.1403797E+01 0.4834897E+01 0.2393031E-01 0.2452178E+00 -0.3239020E+00 -0.7868423E-01
67 2.815721 -10.571358 -1.412451 0.1949962E+00 0.7509059E+00 0.2046072E+01 0.6017340E+01 0.1310051E-01 0.3134200E+00 -0.4391135E+00 -0.1256935E+00
68 2.702708 -10.213585 0.002531 0.1938215E+00 0.7681118E+00 0.2069048E+01 0.5823607E+01 0.1741304E-02 0.3144012E+00 -0.4367744E+00 -0.1223732E+00
69 2.110623 -9.005562 -0.480096 0.9462042E-01 0.3714051E+00 0.4322470E+00 0.3645356E+01 0.3989392E-01 0.1183135E+00 -0.1437758E+00 -0.2546224E-01
71 4.486128 -6.735966 -2.168166 0.1649325E+00 0.6912180E+00 0.1515629E+01 0.4945101E+01 0.8271451E-01 0.2576256E+00 -0.3424467E+00 -0.8482111E-01
73 5.416778 -7.717181 -1.422138 0.2126776E+00 0.8220055E+00 0.2481041E+01 0.6352453E+01 0.1044180E-01 0.3545739E+00 -0.5036464E+00 -0.1490725E+00
74 7.612651 -3.766675 0.231114 0.2001068E+00 0.7635161E+00 0.2149218E+01 0.6178712E+01 0.5591281E-02 0.3238171E+00 -0.4567552E+00 -0.1329381E+00
76 2.099620 -9.431856 -1.793098 0.7234634E-01 0.3143151E+00 0.2625109E+00 0.2753862E+01 0.2316740E-01 0.8845169E-01 -0.9832462E-01 -0.9872929E-02
77 3.166273 -7.052656 -0.057829 0.2940488E-01 0.9938726E-01 0.3693878E-01 0.1942294E+01 0.2720399E-01 0.2460785E-01 -0.2436888E-01 0.2389700E-03
79 7.262585 -3.969900 -1.291339 0.1067234E+00 0.4083848E+00 0.5505454E+00 0.4051754E+01 0.9864316E-01 0.1370089E+00 -0.1719216E+00 -0.3491271E-01
80 0.925235 -7.681899 -4.310512 0.1995518E+00 0.7781400E+00 0.2173742E+01 0.6034594E+01 0.4683765E-02 0.3253466E+00 -0.4561583E+00 -0.1308116E+00
81 6.974629 -5.429753 -2.786172 0.3352226E-01 0.9934768E-01 0.4359471E-01 0.2417376E+01 0.3890607E-01 0.2656464E-01 -0.2829236E-01 -0.1727721E-02
82 7.357992 -4.742171 -2.462019 0.3198896E+00 -0.1596669E+01 0.5625444E+01 -0.6457513E+01 0.8681106E-02 0.1634931E+00 -0.7261533E+00 -0.5626602E+00
83 1.356949 -7.504598 -0.905603 0.5516231E-01 0.1312243E+00 0.1269985E+00 0.4197618E+01 0.1944732E-01 0.4482195E-01 -0.5683782E-01 -0.1201587E-01
85 4.859121 -5.027389 0.520897 0.4993546E-01 0.1287136E+00 0.1029398E+00 0.3625243E+01 0.8393381E-02 0.4089470E-01 -0.4961099E-01 -0.8716288E-02
87 5.866978 -6.587259 -2.457289 0.1055577E+00 0.3932215E+00 0.5207246E+00 0.4131672E+01 0.7468286E-01 0.1332312E+00 -0.1681570E+00 -0.3492580E-01
88 6.000967 -6.324375 -1.079575 0.1574889E+00 0.6645238E+00 0.1382326E+01 0.4762691E+01 0.8101545E-01 0.2426257E+00 -0.3191205E+00 -0.7649475E-01
89 5.941287 -6.101916 -3.758358 0.3173669E+00 -0.1565998E+01 0.5490563E+01 -0.6497676E+01 0.7669682E-02 0.1629732E+00 -0.7174459E+00 -0.5544727E+00
91 2.520219 -7.633040 -0.098043 0.3258855E+00 -0.1647931E+01 0.5845262E+01 -0.6453312E+01 0.8088217E-02 0.1684536E+00 -0.7488899E+00 -0.5804363E+00
93 6.679385 -2.846581 -0.534187 0.1945096E+00 0.7785171E+00 0.2101933E+01 0.5779810E+01 0.1051280E-01 0.3172396E+00 -0.4398499E+00 -0.1226103E+00
94 1.127399 -5.936340 -1.867380 0.2626375E+00 -0.1087986E+01 0.3569086E+01 -0.6822091E+01 0.1655885E-01 0.1279332E+00 -0.5278630E+00 -0.3999298E+00
95 2.631358 -4.926100 -1.129363 0.3301572E+00 -0.1619260E+01 0.5856953E+01 -0.6711680E+01 0.4432793E-02 0.1829548E+00 -0.7707245E+00 -0.5877697E+00
96 4.451223 -5.639627 0.292187 0.3044185E+00 -0.1482521E+01 0.5023259E+01 -0.6403205E+01 0.8914214E-02 0.1484501E+00 -0.6675305E+00 -0.5190804E+00
97 0.997998 -7.094858 -1.424711 0.3039015E+00 -0.1484655E+01 0.5068722E+01 -0.6375913E+01 0.1270767E-01 0.1469755E+00 -0.6651147E+00 -0.5181392E+00

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
40 3.716097 -5.434452 -1.476585 0.9432744E-02 0.3747439E-01 0.5788758E-03 0.7743584E+00 -0.7519914E+00 0.7454841E-02 -0.5541083E-02 0.1913757E-02
55 2.533214 -6.574480 -1.241815 0.3409401E-02 0.1384933E-01 0.7314555E-04 0.3842801E+00 -0.5936753E+00 0.2529972E-02 -0.1597612E-02 0.9323598E-03
75 6.182475 -5.016420 -2.205699 0.8975358E-02 0.3535154E-01 0.6640905E-03 0.7555986E+00 -0.8497533E+00 0.7004905E-02 -0.5171926E-02 0.1832979E-02
84 5.109203 -5.478726 -3.168701 0.1146651E-01 0.4507418E-01 0.1235111E-02 0.8913960E+00 -0.9734090E+00 0.9186486E-02 -0.7104427E-02 0.2082059E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 89 1 3 1.000427 1.000491 16
2 43 1 11 1.800171 1.804348 24
3 74 2 33 1.785271 1.785308 24
4 87 3 22 2.056522 2.057031 25
5 81 3 28 1.849759 1.850229 24
6 64 4 5 1.942895 1.943578 27
7 56 4 6 1.789097 1.789118 24
8 53 4 7 2.423546 2.423960 27
9 80 4 8 1.785408 1.785438 22
10 66 4 9 1.867046 1.867691 22
11 54 4 10 2.494687 2.494826 29
12 47 5 18 2.078129 2.078758 25
13 94 7 25 1.062602 1.062633 16
14 97 7 26 1.015852 1.015874 15
15 76 9 20 2.181445 2.182191 25
16 39 10 18 2.326691 2.326910 28
17 71 10 22 1.860216 1.860581 22
18 42 11 18 1.819231 1.819340 22
19 45 12 18 2.251140 2.251674 27
20 36 12 25 1.469649 1.469982 20
21 95 12 27 0.988469 0.988486 16
22 57 13 16 3.451338 3.508982 38
23 67 13 20 1.796963 1.797154 22
24 50 14 20 1.785674 1.785784 24
25 68 15 20 1.798008 1.798139 23
26 73 16 22 1.760276 1.760277 20
27 58 17 22 2.035105 2.035517 25
28 38 17 27 2.010682 2.014340 26
29 77 17 29 1.861684 1.863010 27
30 96 17 30 1.012697 1.012750 16
31 44 18 23 1.791086 1.791114 24
32 46 18 24 1.822339 1.822595 25
33 88 19 22 1.879038 1.879689 22
34 60 19 33 2.200345 2.201079 25
35 69 20 21 2.094705 2.096260 25
36 83 21 26 1.643987 1.645608 22
37 91 21 29 0.990359 0.990463 16
38 48 22 24 2.643054 2.645100 29
39 63 24 33 2.766162 2.767117 31
40 82 28 31 0.997152 0.997206 19
41 85 30 32 1.668970 1.670178 23
42 79 31 33 2.048945 2.050007 25
43 62 32 33 1.831097 1.831434 23
44 93 33 34 1.795665 1.795799 23


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