GENERAL INFO

Title: /AsMoW As01Mo01W02O13-0H-iso-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115718
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMoO13W2
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 1.36
System 0.04
Elapsed 2.99

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.43
System 0.07
Elapsed 1.72

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.43
System 0.07
Elapsed 2.70

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.91
System 0.03
Elapsed 1.14

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -109.3703 eV
Kinetic Energy 136.0211 eV
Coulomb (Steric+OrbInt) Energy -27.7824 eV
XC Energy -127.4626 eV
Solvation -15.0419 eV
Total Bonding Energy -143.6360 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000022778
Orthogonalized Fragments: 0.00018401510735
SCF: 0.00011357643758

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
-0.74948002 -1.08238579 -4.22078517 4.42134672

Quadrupole moment

XX YY ZZ XY XZ YZ
9.70246247 2.50699158 1.29768024 11.71761069 1.87536067 -21.42007316

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.099228 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.719 35.206 79.311 160.236
Internal Energy (kcal.mol-1): 0.889 0.889 37.056 38.833
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 64.755 70.717
G (kJ.mol-1 // kcal.mol-1) -13893.7 // -3320.7

QTAIM

Geometry in the CP search

Atom x y z
O -2.019008 0.155146 -1.374620
O 1.126109 1.668599 -1.411833
O 0.898627 -1.812129 -1.369642
O -1.697099 -2.504639 0.174694
O 2.771407 -0.201420 -2.609500
O 3.028155 -0.200207 0.163686
O -1.223301 2.492836 -2.614502
O -1.314810 2.734354 0.159284
O -1.540096 -2.290099 -2.595691
O 0.008291 0.015416 0.003329
O 0.720376 -1.503962 2.462327
O -1.663987 0.097513 2.467509
O 0.915641 1.362178 2.494695
W -0.811773 1.663930 -1.118107
W 1.847540 -0.129090 -1.113783
Mo -1.038215 -1.536135 -1.098281
As -0.007957 -0.012190 2.237336

Total CPs

Type CP Number
3,-3 17
3,-1 19
3,+1 3

CP type: (3,-3) Atom

CP # x y z rho
1 -2.019008 0.155146 -1.374620 0.3190245E+03
2 1.126109 1.668599 -1.411833 0.3189696E+03
3 0.898627 -1.812129 -1.369642 0.3190241E+03
4 -1.697099 -2.504639 0.174694 0.3194646E+03
5 2.771407 -0.201420 -2.609500 0.3192690E+03
6 3.028155 -0.200207 0.163686 0.3193228E+03
7 -1.223301 2.492836 -2.614502 0.3192690E+03
8 -1.314810 2.734354 0.159284 0.3193229E+03
9 -1.540096 -2.290099 -2.595691 0.3194088E+03
10 0.008291 0.015416 0.003329 0.3190361E+03
11 0.720376 -1.503962 2.462327 0.3192477E+03
12 -1.663987 0.097513 2.467509 0.3192478E+03
13 0.915641 1.362178 2.494695 0.3192492E+03
14 -0.811773 1.663930 -1.118107 0.4361415E+07
15 1.847540 -0.129090 -1.113783 0.4361415E+07
16 -1.038215 -1.536135 -1.098281 0.1240646E+06
17 -0.007957 -0.012190 2.237336 0.4276173E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
18 -1.540345 -0.638462 -1.234399 0.1268905E+00 0.4557343E+00 0.7552576E+00 0.4844885E+01 0.7462187E-01 0.1679549E+00 -0.2219762E+00 -0.5402133E-01
19 -1.442224 0.854613 -1.245765 0.1430427E+00 0.5230747E+00 0.1011333E+01 0.5154172E+01 0.7332193E-01 0.1995132E+00 -0.2682576E+00 -0.6874447E-01
21 -0.000601 0.000451 1.129913 0.5642206E-01 0.1163263E+00 0.6080468E-01 0.4916813E+01 0.2109831E-02 0.4321914E-01 -0.5735672E-01 -0.1413758E-01
22 -1.303788 -1.935252 -1.900783 0.2197548E+00 0.8399815E+00 0.2645894E+01 0.6565091E+01 0.3645029E-01 0.3697700E+00 -0.5295446E+00 -0.1597746E+00
23 -1.392111 -2.056407 -0.416745 0.2324910E+00 0.8075592E+00 0.2792987E+01 0.7500942E+01 0.6359640E-02 0.3869872E+00 -0.5720845E+00 -0.1850974E+00
24 0.885414 -0.053285 -0.532623 0.8817001E-01 0.3341253E+00 0.3449316E+00 0.3602234E+01 0.4962886E-01 0.1058375E+00 -0.1281436E+00 -0.2230612E-01
26 -0.492496 -0.727081 -0.532262 0.8146883E-01 0.3022548E+00 0.2825883E+00 0.3490539E+01 0.5333457E-01 0.9433547E-01 -0.1131072E+00 -0.1877177E-01
28 -0.017165 -1.665489 -1.231755 0.1267047E+00 0.4549489E+00 0.7527620E+00 0.4841408E+01 0.7482550E-01 0.1675996E+00 -0.2214619E+00 -0.5386232E-01
29 -0.382656 0.801482 -0.534681 0.8835127E-01 0.3350224E+00 0.3467718E+00 0.3604906E+01 0.4983490E-01 0.1061589E+00 -0.1285622E+00 -0.2240331E-01
30 0.216355 1.652392 -1.264765 0.1390718E+00 0.5095382E+00 0.9497607E+00 0.5048565E+01 0.7286042E-01 0.1921079E+00 -0.2568312E+00 -0.6472335E-01
31 0.441109 0.656075 2.359771 0.1937872E+00 0.5389566E+00 0.1433680E+01 0.8297255E+01 0.3795980E-01 0.2761536E+00 -0.4175681E+00 -0.1414145E+00
32 1.332124 -1.016027 -1.241081 0.1431646E+00 0.5230904E+00 0.1012644E+01 0.5161342E+01 0.7357456E-01 0.1996754E+00 -0.2685783E+00 -0.6890283E-01
33 1.451818 0.819464 -1.262688 0.1391262E+00 0.5099499E+00 0.9509853E+00 0.5047784E+01 0.7293421E-01 0.1922465E+00 -0.2570055E+00 -0.6475904E-01
34 2.342732 -0.167748 -1.923548 0.2296520E+00 0.8866777E+00 0.2934704E+01 0.6693158E+01 0.3364196E-01 0.3950577E+00 -0.5684459E+00 -0.1733883E+00
35 2.488972 -0.167767 -0.422118 0.2419525E+00 0.8609605E+00 0.3091082E+01 0.7519348E+01 0.8870191E-03 0.4132376E+00 -0.6112352E+00 -0.1979975E+00
36 -1.085170 2.245458 -0.426480 0.2419928E+00 0.8610663E+00 0.3092124E+01 0.7520509E+01 0.7950521E-03 0.4133301E+00 -0.6113936E+00 -0.1980635E+00
37 -1.032248 2.108242 -1.928226 0.2296897E+00 0.8872498E+00 0.2937016E+01 0.6690672E+01 0.3356716E-01 0.3952207E+00 -0.5686289E+00 -0.1734082E+00
38 -0.813134 0.041179 2.346468 0.1939056E+00 0.5394191E+00 0.1435765E+01 0.8298586E+01 0.3867857E-01 0.2764205E+00 -0.4179862E+00 -0.1415657E+00
39 0.346174 -0.737502 2.343943 0.1940218E+00 0.5402577E+00 0.1439150E+01 0.8293985E+01 0.3859368E-01 0.2767466E+00 -0.4184289E+00 -0.1416822E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
20 0.528667 0.782901 -0.791613 0.4163140E-01 0.1619863E+00 0.3520086E-01 0.2127339E+01 -0.3951112E+01 0.4135603E-01 -0.4221550E-01 -0.8594645E-03
25 -0.942594 -0.030960 -0.777742 0.4001902E-01 0.1556868E+00 0.3130156E-01 0.2072393E+01 -0.3203499E+01 0.3939131E-01 -0.3986092E-01 -0.4696097E-03
27 0.321505 -0.884645 -0.775029 0.4006826E-01 0.1562593E+00 0.3158190E-01 0.2069037E+01 -0.3229734E+01 0.3951430E-01 -0.3996379E-01 -0.4494846E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 19 1 3 1.949268 1.949699 24
2 18 1 4 1.974525 1.975093 25
3 30 2 3 1.960020 1.960498 25
4 33 2 6 1.959844 1.960310 23
5 37 3 10 1.759443 1.759483 21
6 36 3 11 1.740856 1.740916 21
7 29 3 13 2.155857 2.156562 25
8 28 4 5 1.975137 1.975708 25
9 23 4 7 1.729911 1.729988 22
10 22 4 12 1.750023 1.750098 22
11 26 4 13 2.171643 2.172672 25
12 32 5 6 1.948979 1.949402 23
13 34 6 8 1.759526 1.759567 21
14 35 6 9 1.740929 1.740993 23
15 24 6 13 2.156771 2.157469 25
16 21 13 14 2.234237 2.234252 25
17 39 14 15 1.675253 1.675311 21
18 38 14 16 1.675545 1.675603 21
19 31 14 17 1.675755 1.675820 23

Timing

Factor
Cpu 7329.01
System 72.70
Elapsed 7454.07


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