GENERAL INFO

Title: /AsMo As01Mo03O13-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115288
Program: ADF 2019
Author: Buils, Jordi
Formula: AsMo3O13
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 0.64
System 0.02
Elapsed 0.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.02
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -97.6416 eV
Kinetic Energy 136.9949 eV
Coulomb (Steric+OrbInt) Energy -46.9862 eV
XC Energy -117.9140 eV
Solvation -15.1907 eV
Total Bonding Energy -140.7376 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000027332
Orthogonalized Fragments: 0.00013429672000
SCF: 0.00006099910309

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
-0.00302401 -0.04001377 -5.85281697 5.85295453

Quadrupole moment

XX YY ZZ XY XZ YZ
11.31969931 -0.02615850 0.10607447 11.55726904 -0.01414530 -22.87696835

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.096358 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.940 34.687 77.766 157.393
Internal Energy (kcal.mol-1): 0.889 0.889 36.919 38.697
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 64.916 70.877
G (kJ.mol-1 // kcal.mol-1) -13611.1 // -3253.1

QTAIM

Geometry in the CP search

Atom x y z
O -2.015269 0.157536 -1.373455
O 1.139956 1.655193 -1.392336
O 0.866914 -1.814372 -1.396933
O -1.703739 -2.493713 0.184848
O 2.796533 -0.217303 -2.589811
O 3.006459 -0.237432 0.183553
O -1.200738 2.508675 -2.585269
O -1.297775 2.728928 0.186573
O -1.584093 -2.291057 -2.588027
O 0.002253 -0.001355 0.041652
O 0.712550 -1.491634 2.446272
O -1.654521 0.129272 2.436074
O 0.931429 1.369154 2.447889
Mo -0.803089 1.674623 -1.095140
Mo -1.053665 -1.531307 -1.099725
Mo 1.858701 -0.146997 -1.110260
As -0.001903 0.001790 2.160805

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 -2.015269 0.157536 -1.373455 0.3190804E+03
2 1.139956 1.655193 -1.392336 0.3190789E+03
3 0.866914 -1.814372 -1.396933 0.3190782E+03
4 -1.703739 -2.493713 0.184848 0.3194545E+03
5 2.796533 -0.217303 -2.589811 0.3193970E+03
6 3.006459 -0.237432 0.183553 0.3194536E+03
7 -1.200738 2.508675 -2.585269 0.3193984E+03
8 -1.297775 2.728928 0.186573 0.3194542E+03
9 -1.584093 -2.291057 -2.588027 0.3193984E+03
10 0.002253 -0.001355 0.041652 0.3190626E+03
11 0.712550 -1.491634 2.446272 0.3192222E+03
12 -1.654521 0.129272 2.436074 0.3192214E+03
13 0.931429 1.369154 2.447889 0.3192221E+03
14 -0.803089 1.674623 -1.095140 0.1240647E+06
15 -1.053665 -1.531307 -1.099725 0.1240647E+06
16 1.858701 -0.146997 -1.110260 0.1240647E+06
17 -0.001903 0.001790 2.160805 0.4276161E+05

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
18 -1.013463 2.116147 -1.893465 0.2178207E+00 0.8364435E+00 0.2605153E+01 0.6496436E+01 0.3277109E-01 0.3658198E+00 -0.5225287E+00 -0.1567089E+00
19 -1.068687 2.240691 -0.408909 0.2313585E+00 0.8055305E+00 0.2767148E+01 0.7458878E+01 0.8272340E-02 0.3846032E+00 -0.5678237E+00 -0.1832205E+00
20 0.893491 -0.071257 -0.514690 0.7777293E-01 0.2916671E+00 0.2581654E+00 0.3347906E+01 0.3730515E-01 0.8929759E-01 -0.1056784E+00 -0.1638082E-01
21 -0.504580 -0.735493 -0.509295 0.7933479E-01 0.2969032E+00 0.2695737E+00 0.3399678E+01 0.3949082E-01 0.9154117E-01 -0.1088565E+00 -0.1731537E-01
24 -0.040358 -1.665603 -1.246886 0.1302492E+00 0.4680840E+00 0.8026074E+00 0.4926983E+01 0.7147375E-01 0.1741074E+00 -0.2311938E+00 -0.5708640E-01
25 -1.429790 0.866649 -1.232589 0.1310088E+00 0.4705459E+00 0.8128272E+00 0.4948941E+01 0.7221739E-01 0.1754536E+00 -0.2332708E+00 -0.5781716E-01
26 0.219641 1.649506 -1.242257 0.1297375E+00 0.4656911E+00 0.7947728E+00 0.4919917E+01 0.7184117E-01 0.1730803E+00 -0.2297377E+00 -0.5665747E-01
27 1.466578 0.796533 -1.249345 0.1313583E+00 0.4716029E+00 0.8172601E+00 0.4959817E+01 0.7252582E-01 0.1760615E+00 -0.2342222E+00 -0.5816076E-01
29 0.345203 -0.723874 2.296725 0.1923559E+00 0.5281673E+00 0.1397165E+01 0.8362781E+01 0.3179770E-01 0.2720674E+00 -0.4120929E+00 -0.1400255E+00
30 -0.000296 0.000477 1.121789 0.7161864E-01 0.1411241E+00 0.1033448E+00 0.6030991E+01 0.2912773E-03 0.5898395E-01 -0.8268687E-01 -0.2370292E-01
31 -0.804869 0.063673 2.291779 0.1922664E+00 0.5273602E+00 0.1394324E+01 0.8369089E+01 0.3193754E-01 0.2717902E+00 -0.4117404E+00 -0.1399502E+00
32 -0.384249 0.802880 -0.507026 0.7973373E-01 0.2981308E+00 0.2724815E+00 0.3414102E+01 0.3987598E-01 0.9209883E-01 -0.1096650E+00 -0.1756613E-01
33 1.323880 -1.017454 -1.251830 0.1311478E+00 0.4715093E+00 0.8153063E+00 0.4947560E+01 0.7192027E-01 0.1757858E+00 -0.2336942E+00 -0.5790843E-01
34 -1.547048 -0.634880 -1.234759 0.1307249E+00 0.4694946E+00 0.8086439E+00 0.4942119E+01 0.7226066E-01 0.1749282E+00 -0.2324827E+00 -0.5755454E-01
35 -1.402698 -2.048040 -0.411949 0.2313774E+00 0.8056169E+00 0.2767960E+01 0.7459095E+01 0.8367518E-02 0.3846517E+00 -0.5678991E+00 -0.1832475E+00
36 -1.334495 -1.933477 -1.897011 0.2178947E+00 0.8372150E+00 0.2607917E+01 0.6494127E+01 0.3254418E-01 0.3660767E+00 -0.5228496E+00 -0.1567729E+00
37 0.451608 0.666174 2.297484 0.1922414E+00 0.5273945E+00 0.1394014E+01 0.8366731E+01 0.3168655E-01 0.2717561E+00 -0.4116635E+00 -0.1399075E+00
38 2.474918 -0.195552 -0.417541 0.2312867E+00 0.8054665E+00 0.2766095E+01 0.7455614E+01 0.8435683E-02 0.3844630E+00 -0.5675594E+00 -0.1830964E+00
39 2.355455 -0.184205 -1.902728 0.2178891E+00 0.8373351E+00 0.2607804E+01 0.6492914E+01 0.3174860E-01 0.3660869E+00 -0.5228400E+00 -0.1567531E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
22 0.543883 0.768177 -0.752766 0.3812396E-01 0.1500379E+00 0.3103037E-01 0.1983393E+01 -0.4970461E+01 0.3740566E-01 -0.3730184E-01 0.1038197E-03
23 0.416445 -0.845300 -0.755156 0.3803508E-01 0.1494379E+00 0.3075318E-01 0.1983626E+01 -0.4913544E+01 0.3725751E-01 -0.3715556E-01 0.1019532E-03
28 -0.942508 0.068776 -0.746226 0.3826559E-01 0.1500967E+00 0.3092277E-01 0.1994907E+01 -0.4780159E+01 0.3749233E-01 -0.3746047E-01 0.3185447E-04

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 25 1 3 1.961732 1.962239 23
2 34 1 4 1.962601 1.963112 23
3 26 2 3 1.965738 1.966263 23
4 27 2 6 1.960625 1.961139 23
5 18 3 10 1.753354 1.753420 21
6 19 3 11 1.731780 1.731843 21
7 32 3 13 2.179398 2.180503 25
8 24 4 5 1.963945 1.964468 23
9 35 4 7 1.731748 1.731813 21
10 36 4 12 1.753173 1.753235 21
11 21 4 13 2.181389 2.182513 25
12 33 5 6 1.961112 1.961623 23
13 39 6 8 1.753152 1.753209 21
14 38 6 9 1.731901 1.731963 21
15 20 6 13 2.189637 2.190803 25
16 30 13 14 2.119160 2.119160 24
17 29 14 15 1.679956 1.680012 21
18 31 14 16 1.680229 1.680283 21
19 37 14 17 1.680241 1.680301 21

Timing

Factor
Cpu 1373.27
System 267.90
Elapsed 1715.98


Report data Creative Commons License
This HTML file Creative Commons License